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

• ChemBase编号: 459780
• 分子式: C27H34F2N2O3
• 平均质量: 472.5672664
• 单一同位素质量: 472.2537494
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C27H34F2N2O3/c1-18(2)15-25(32)30(3)24(17-19-7-5-8-21(16-19)34-4)20-11-13-31(14-12-20)27(33)22-9-6-10-23(28)26(22)29/h5-10,16,18,20,24H,11-15,17H2,1-4H3
• InChIKey: RGQANKHJMCEHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(2,3-difluorobenzoyl)-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): 4.6182966
• LogD (pH = 7.4): 4.618297
• Log P: 4.618297
• 摩尔折射率: 129.1804 cm^3
• 极化性: 49.03361 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6