1-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 561340
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C#Cc2ccccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3S/c25-22(14-13-19-8-3-1-4-9-19)24-15-7-12-21(17-24)16-23-28(26,27)18-20-10-5-2-6-11-20/h1-6,8-11,21,23H,7,12,15-18H2
• InChIKey: MANLUDBHBMNWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6964934
• LogD (pH = 7.4): 2.696259
• Log P: 2.6964962
• 摩尔折射率: 107.9461 cm^3
• 极化性: 43.015625 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6