N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(2-phenylethyl)benzamide

• ChemBase编号: 850821
• 分子式: C23H30N2OS
• 平均质量: 382.5621
• 单一同位素质量: 382.20788459
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2OS/c1-24-15-12-20(13-16-24)18-25(17-14-19-8-4-3-5-9-19)23(26)21-10-6-7-11-22(21)27-2/h3-11,20H,12-18H2,1-2H3
• InChIKey: SRWBDBXURONDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(2-phenylethyl)benzamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(2-phenylethyl)benzamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-(methylthio)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2231715
• LogD (pH = 7.4): 2.8377192
• Log P: 4.3999968
• 摩尔折射率: 117.3254 cm^3
• 极化性: 45.0485 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: 3.87
• LOG S: -4.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6