N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 518734
• 分子式: C18H27ClN2OS
• 平均质量: 354.93778
• 单一同位素质量: 354.15326217
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H27ClN2OS/c1-20(18(22)14-23-2)12-16-4-3-10-21(13-16)11-9-15-5-7-17(19)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: DFXUXLAPWNTPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.073297836
• LogD (pH = 7.4): 1.4682387
• Log P: 3.176781
• 摩尔折射率: 101.0822 cm^3
• 极化性: 39.276073 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6