N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 601263
• 分子式: C26H33ClN2O3S
• 平均质量: 489.06982
• 单一同位素质量: 488.19004161
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)Cl)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H33ClN2O3S/c1-28(25(30)12-15-33-3)24(17-19-6-4-9-23(16-19)32-2)20-10-13-29(14-11-20)26(31)21-7-5-8-22(27)18-21/h4-9,16,18,20,24H,10-15,17H2,1-3H3
• InChIKey: KMVNQYUIWUZYTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5629573
• LogD (pH = 7.4): 4.562958
• Log P: 4.562958
• 摩尔折射率: 136.8571 cm^3
• 极化性: 52.77708 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7