기본 정보
- CAS
1020315-31-4- 표준 SMILES
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1- InChIKey
BATCTBJIJJEPHM-UHFFFAOYSA-N- 분자식
- C23H20F3N5O2
- 평균 분자량
- 455.4 g/mol
- 단동위원소 질량
- 455.15690954
개요
PF-04457845 is under investigation in Fear Conditioning. PF-04457845 has been investigated for the treatment of Tourette Syndrome and Cannabis Dependence.
이름 및 식별자
- 우선 이름
- PF 04457845
- IUPAC
- N-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
- 영어명
- PF-04457845
- 분자식
- C23H20F3N5O2
- 분자량
- 455.43
이름 및 동의어
PF-044578451020315-31-4PF04457845PF 04457845PF-4457845H4C81M8YYWN-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide1-Piperidinecarboxamide, N-3-pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamideDTXSID00144539N-Pyridazin-3-yl-4-((3-(5-(trifluoromethyl)pyridin-2-yl)oxyphenyl)methylidene)piperidine-1-carboxamideN-Pyridazin-3-yl-4-[(3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl)methylidene]piperidine-1-carboxamide
이름 더 보기
CS-1549PF-04457845 >=98% (HPLC)PF-04457845, 10 mM in DMSOFatty acid amide hydrolase,Autophagy,inhibit,PF-04457845,FAAH,InhibitorN-Pyridazin-3-yl-4-(3-{[5-(trifluoroMethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxaMideN-3-Pyridazinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylene]-1-piperidinecarboxamide
1-Piperidinecarboxamide, N-3-pyridazinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methylene)-N-(pyridazin-3-yl)-4-((3-((5-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)methylidene)piperidine-1-carboxamideRefChem:928916DTXCID2067030RedafamdastatN-(Pyridazin-3-yl)-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)piperidine-1-carboxamideMFCD18782721CHEMBL1651534
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 80.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 679
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.48
물리화학적 성질
- 끓는 점
- 687 · 687.0±55.0 °C(Predicted)
- 밀도
- 1.389 · 1.389±0.06 g/cm3(Predicted)
- 저장 조건
- room temp
- 용해도
- 25 mg/ml; · DMF: 25 mg/ml; DMF:PBS (pH 7.2) (1:5): 0.16 mg/ml; DMSO: 20 mg/ml; Ethanol: 5 mg/ml
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 12.72 · 12.72±0.20(Predicted)
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
- InChIKey
- BATCTBJIJJEPHM-UHFFFAOYSA-N
- SMILES
- O=C(NC1=NN=CC=C1)N(CC2)CCC2=CC3=CC=CC(OC4=NC=C(C(F)(F)F)C=C4)=C3
안전 및 규제
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
상·하류 제품 정보
상류 원료
공급사61 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
관련 반응
4건
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