1-(1-methanesulfonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 339002
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O3S/c1-27(25,26)23-14-10-19(11-15-23)22-13-5-8-18(16-22)20(24)21-12-9-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)
• InChIKey: DEYHCESEPPYSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methanesulfonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methanesulfonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(methylsulfonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.508013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5176518
• LogD (pH = 7.4): -0.8588616
• Log P: 0.5977946
• 摩尔折射率: 107.6258 cm^3
• 极化性: 42.702404 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5