2-(phenylsulfanyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 434892
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(C(=O)CSc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1)CSc1ccccc1
• InChI: InChI=1S/C23H33N3O2S/c27-22(18-29-21-6-2-1-3-7-21)25-16-10-20(11-17-25)24-14-8-19(9-15-24)23(28)26-12-4-5-13-26/h1-3,6-7,19-20H,4-5,8-18H2
• InChIKey: YRSLWUIPRBEYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(phenylsulfanyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(phenylthio)acetyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 18.847343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.72711
• LogD (pH = 7.4): -0.22703862
• Log P: 1.5546457
• 摩尔折射率: 119.6543 cm^3
• 极化性: 46.4374 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5