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

• ChemBase编号: 651985
• 分子式: C24H32N2OS
• 平均质量: 396.58868
• 单一同位素质量: 396.22353465
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CSc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CSc1ccccc1
• InChI: InChI=1S/C24H32N2OS/c1-20-9-6-7-11-22(20)14-16-26-15-8-10-21(18-26)17-25(2)24(27)19-28-23-12-4-3-5-13-23/h3-7,9,11-13,21H,8,10,14-19H2,1-2H3
• InChIKey: NVALDYYMCUTBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.879602
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1190025
• LogD (pH = 7.4): 2.507433
• Log P: 4.464041
• 摩尔折射率: 121.2438 cm^3
• 极化性: 46.958866 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8