1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one

• ChemBase编号: 743976
• 分子式: C17H30N2OS
• 平均质量: 310.4979
• 单一同位素质量: 310.20788459
• SMILES: N1(C2CCSCC2)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H30N2OS/c20-17(19-9-1-2-10-19)4-3-15-5-11-18(12-6-15)16-7-13-21-14-8-16/h15-16H,1-14H2
• InChIKey: GILPNSBVHOFJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propan-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6811533
• LogD (pH = 7.4): -0.95135266
• Log P: 1.7953175
• 摩尔折射率: 91.1558 cm^3
• 极化性: 35.65095 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4