N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 478737
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(C#N)cccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C17H25N3O2S/c1-2-10-23(21,22)19-12-15-6-5-9-20(13-15)14-17-8-4-3-7-16(17)11-18/h3-4,7-8,15,19H,2,5-6,9-10,12-14H2,1H3
• InChIKey: RVZKTWJMGSUSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)propane-1-sulfonamide
• 别名: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.125608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30926445
• LogD (pH = 7.4): 1.6805887
• Log P: 1.829479
• 摩尔折射率: 92.8645 cm^3
• 极化性: 36.677814 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: 1.81
• LOG S: -2.45
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 6