틱
(3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
기본 정보
- CAS
312637-48-2- 표준 SMILES
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1- InChIKey
HLCHESOMJVGDSJ-LOYHVIPDSA-N- 분자식
- C33H41ClN6O2
- 평균 분자량
- 589.2 g/mol
- 단동위원소 질량
- 588.2979523
이름 및 식별자
- 우선 이름
- (3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
- IUPAC
- (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
- 현지명
- 틱
- 영어명
- THIQ
- 분자식
- C33H41ClN6O2
- 분자량
- 589.17
이름 및 동의어
THIQ312637-48-2(3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide(3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide(3R)-N-((2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamideRefChem:1050256(R)-N-((R)-1-(4-((1H-1,2,4-triazol-1-yl)methyl)-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamideCHEMBL339053(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide(3R)-N-[(2R)-3-(4-chlorophenyl)-1-{4-cyclohexyl-4-[(1H-1,2,4-triazol-1-yl)methyl]piperidin-1-yl}-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 92.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 899
물리화학적 성질
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 250 mg/mL · DMSO : 250 mg/mL (424.33 mM; Need ultrasonic)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 13.82 · 13.82±0.20(Predicted)
- 색상
- White to off-white
- InChIKey
- HLCHESOMJVGDSJ-LOYHVIPDSA-N
- SMILES
- O=C(N1CCC(CN2N=CN=C2)(C3CCCCC3)CC1)[C@@H](CC4=CC=C(Cl)C=C4)NC([C@@H]5NCC6=CC=CC=C6C5)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Melanocortin 4 receptors play important roles in the regulation of energy homeostasis, eating behavior and sexual functions (1). (3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide is a potent and selective melanocortin 4 receptor agonist (2,3). It inhibits parasympathetic preganglionic neurons in the brainstem and regulates sympathetic and parasympathetic preganglionic neurons.
관련 반응
1건
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