2-(phenylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 434163
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(C(=O)CSc2ccccc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)CSc1ccccc1
• InChI: InChI=1S/C18H26N2OS/c21-18(15-22-17-8-2-1-3-9-17)20-12-6-7-16(14-20)13-19-10-4-5-11-19/h1-3,8-9,16H,4-7,10-15H2
• InChIKey: POAQUBAESHEOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(phenylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(phenylthio)acetyl]-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 18.845211
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0867012
• LogD (pH = 7.4): 0.021827854
• Log P: 2.343283
• 摩尔折射率: 94.376 cm^3
• 极化性: 36.75866 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5