5-(8-Amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-(2-phenylethyl)-4-piperidinyl)-1,3,4-oxadiazol-2(3H)-one
기본 정보
- CAS
769901-96-4- 표준 SMILES
Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2- InChIKey
MDBNTXARNGRHEV-UHFFFAOYSA-N- 분자식
- C23H25ClN4O4
- 평균 분자량
- 456.9 g/mol
- 단동위원소 질량
- 456.156433
개요
Capeserod is a small molecule drug. The usage of the INN stem '-serod' in the name indicates that Capeserod is a serotonin receptor antagonist and partial agonist. Capeserod has a monoisotopic molecular weight of 456.16 Da.
이름 및 식별자
- 우선 이름
- 5-(8-Amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-(2-phenylethyl)-4-piperidinyl)-1,3,4-oxadiazol-2(3H)-one
- IUPAC
- 5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-one
- 영어명
- Unii-8163770L8p
- 분자식
- C23H25ClN4O4
- 분자량
- 456.92
이름 및 동의어
capeserod769901-96-48163770L8P5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-oneDTXSID609982775-(8-Amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)-4-piperidinyl]-1,3,4-oxadiazol-2(3H)-onecapeserodum5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-(2-phenylethyl)piperidin-4-yl)-1,3,4-oxadiazol-2-one5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-(2-phenylethyl)-4-piperidinyl)-1,3,4-oxadiazol-2(3h)-oneRefChem:913196DTXCID00837257SL-65.0155
이름 더 보기
5-(8-Amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-3-(1-phenethylpiperidin-4-yl)-1,3,4-oxad1,3,4-Oxadiazol-2(3H)-one, 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)-4-piperidinyl]-
Capeserod [INN]UNII-8163770L8PSL65.01555-(8-Amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-3-(1-phenethylpiperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one5-(8-AMINO-7-CHLORO-2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-3-[1-(2-PHENYLETHYL)PIPERIDIN-4-YL]-1,3,4-OXADIAZOL-2(3H)-ONESL6501555-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one5-(8-AMINO-7-CHLORO-2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-3-(1-(2-PHENYLETHYL)PIPERIDIN-4-YL)-1,3,4-OXADIAZOL-2(3H)-ONE
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 89.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 695
물리화학적 성질
- 끓는 점
- 584.4 · 584.4±60.0 °C(Predicted)
- 밀도
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.58 · 8.58±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
관련 반응
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