N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 539569
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(C#N)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c22-13-19-8-4-9-20(12-19)15-24-11-5-10-21(16-24)14-23-27(25,26)17-18-6-2-1-3-7-18/h1-4,6-9,12,21,23H,5,10-11,14-17H2
• InChIKey: ZOKQQXVHVBSPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.615092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48943353
• LogD (pH = 7.4): 2.1953917
• Log P: 2.6746218
• 摩尔折射率: 108.2045 cm^3
• 极化性: 42.585327 Å^3
• 极化表面积: 73.2 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: -3.4
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 6