N-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase编号: 440891
• 分子式: C27H35ClN2O3
• 平均质量: 471.0314
• 单一同位素质量: 470.23362067
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H35ClN2O3/c1-19(2)16-26(31)29(3)25(18-20-6-5-7-24(17-20)33-4)21-12-14-30(15-13-21)27(32)22-8-10-23(28)11-9-22/h5-11,17,19,21,25H,12-16,18H2,1-4H3
• InChIKey: FESQJAOLISUUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9369373
• LogD (pH = 7.4): 4.936938
• Log P: 4.936938
• 极化性: 51.557606 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 摩尔折射率: 133.5524 cm^3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6