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

• ChemBase编号: 455098
• 分子式: C23H29ClN2OS
• 平均质量: 417.00716
• 单一同位素质量: 416.16891224
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN2OS/c1-25(23(27)20-5-9-22(28-2)10-6-20)17-19-12-15-26(16-13-19)14-11-18-3-7-21(24)8-4-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: FHDZHIORIUXYCO-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-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(methylsulfanyl)benzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.786148
• LogD (pH = 7.4): 3.3631017
• Log P: 5.004041
• 摩尔折射率: 122.1302 cm^3
• 极化性: 46.7953 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6