N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 657621
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N(CCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)C)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-20(19(23)11-12-21(2)26(3,24)25)15-18-9-13-22(14-10-18)16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
• InChIKey: VIORNYKAQGGZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~-[(1-benzyl-4-piperidinyl)methyl]-N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7154012
• LogD (pH = 7.4): -1.116377
• Log P: 0.47938818
• 摩尔折射率: 105.1416 cm^3
• 极化性: 41.58602 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7