N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 577835
• 分子式: C24H31ClN2OS
• 平均质量: 431.03374
• 单一同位素质量: 430.1845623
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H31ClN2OS/c1-26(24(28)17-20-5-9-23(29-2)10-6-20)18-21-12-15-27(16-13-21)14-11-19-3-7-22(25)8-4-19/h3-10,21H,11-18H2,1-2H3
• InChIKey: KZEMFQNQRSORCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7663134
• LogD (pH = 7.4): 3.343267
• Log P: 4.9842067
• 摩尔折射率: 126.1816 cm^3
• 极化性: 48.85681 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: 4.84
• LOG S: -5.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7