N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)cyclopropanesulfonamide

• ChemBase编号: 419178
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: S(=O)(=O)(C1CC1)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NS(=O)(=O)C1CC1)C
• InChI: InChI=1S/C19H30N2O2S/c1-15(2)12-16-5-7-17(8-6-16)13-21-11-3-4-18(14-21)20-24(22,23)19-9-10-19/h5-8,15,18-20H,3-4,9-14H2,1-2H3
• InChIKey: GFFNQBQSWFGFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)cyclopropanesulfonamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)cyclopropanesulfonamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.012618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.416357
• LogD (pH = 7.4): 3.0311582
• Log P: 3.3566296
• 摩尔折射率: 99.0571 cm^3
• 极化性: 39.564514 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6