N-benzyl{[2-(piperidin-1-ylmethyl)phenyl]amino}sulfonamide

• ChemBase编号: 668971
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(Nc1c(CN2CCCCC2)cccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccccc1CN1CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c23-25(24,20-15-17-9-3-1-4-10-17)21-19-12-6-5-11-18(19)16-22-13-7-2-8-14-22/h1,3-6,9-12,20-21H,2,7-8,13-16H2
• InChIKey: XVLZVYFQQHRIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[2-(piperidin-1-ylmethyl)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[2-(piperidin-1-ylmethyl)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[2-(piperidin-1-ylmethyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.125948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38751635
• LogD (pH = 7.4): 2.1084313
• Log P: 2.6302426
• 摩尔折射率: 101.7099 cm^3
• 极化性: 40.43582 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5