N-({1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 437934
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(OC)cccc2OC)CCC1)C
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)CNS(=O)(=O)C)OC
• InChI: InChI=1S/C16H26N2O4S/c1-21-15-7-4-8-16(22-2)14(15)12-18-9-5-6-13(11-18)10-17-23(3,19)20/h4,7-8,13,17H,5-6,9-12H2,1-3H3
• InChIKey: VCDYDLLVOJYOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(2,6-dimethoxybenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.304513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2548406
• LogD (pH = 7.4): 0.33239174
• Log P: 0.62652075
• 摩尔折射率: 90.6729 cm^3
• 极化性: 36.219856 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6