N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}cyclopropanesulfonamide

• ChemBase编号: 700733
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=S(=O)(C1CC1)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3O2S/c22-24(23,17-7-8-17)19-11-14-4-3-9-21(12-14)13-16-10-15-5-1-2-6-18(15)20-16/h1-2,5-6,10,14,17,19-20H,3-4,7-9,11-13H2
• InChIKey: TVNASBYBAMZGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}cyclopropanesulfonamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}cyclopropanesulfonamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.24079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6061838
• LogD (pH = 7.4): 1.1374329
• Log P: 1.7305694
• 摩尔折射率: 96.1693 cm^3
• 极化性: 39.322712 Å^3
• 极化表面积: 65.2 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: 1.6
• LOG S: -2.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5