N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 662833
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(C1CC1)NCC1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C17H26N2O3S/c1-22-17-5-3-2-4-15(17)13-19-10-8-14(9-11-19)12-18-23(20,21)16-6-7-16/h2-5,14,16,18H,6-13H2,1H3
• InChIKey: SAMWYOBBNJWKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanesulfonamide
• 别名: N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.33123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8764853
• LogD (pH = 7.4): 0.87669593
• Log P: 1.5125782
• 摩尔折射率: 91.7673 cm^3
• 极化性: 36.641205 Å^3
• 极化表面积: 58.64 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: 1.63
• LOG S: -2.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6