N-methyl-4-{[propyl(pyridin-3-ylmethyl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 415835
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cnccc2)CCC)cc1)NC
• Canonical SMILES: CCCN(Cc1cccnc1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H23N3O2S/c1-3-11-20(14-16-5-4-10-19-12-16)13-15-6-8-17(9-7-15)23(21,22)18-2/h4-10,12,18H,3,11,13-14H2,1-2H3
• InChIKey: ZIRUFFSVMZHBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[propyl(pyridin-3-ylmethyl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[propyl(pyridin-3-ylmethyl)amino]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[propyl(pyridin-3-ylmethyl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.179838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47565722
• LogD (pH = 7.4): 1.297829
• Log P: 2.1304805
• 摩尔折射率: 93.3836 cm^3
• 极化性: 36.860775 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.08
• LOG S: -1.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7