N-(2-{1-[(2-methylphenyl)methyl]piperidin-3-yl}ethyl)cyclopropanesulfonamide

• ChemBase编号: 457165
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(C1CC1)NCCC1CN(Cc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CN1CCCC(C1)CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H28N2O2S/c1-15-5-2-3-7-17(15)14-20-12-4-6-16(13-20)10-11-19-23(21,22)18-8-9-18/h2-3,5,7,16,18-19H,4,6,8-14H2,1H3
• InChIKey: RRBXWZYZKFTHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-methylphenyl)methyl]piperidin-3-yl}ethyl)cyclopropanesulfonamide
• IUPAC传统名: N-(2-{1-[(2-methylphenyl)methyl]piperidin-3-yl}ethyl)cyclopropanesulfonamide
• 别名: N-{2-[1-(2-methylbenzyl)piperidin-3-yl]ethyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.695701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5823846
• LogD (pH = 7.4): 1.0017674
• Log P: 2.6282396
• 摩尔折射率: 94.9463 cm^3
• 极化性: 37.72379 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: 2.54
• LOG S: -2.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6