N-[2-(3-methoxyphenyl)-1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 337566
• 分子式: C27H33F3N2O3
• 平均质量: 490.5577296
• 单一同位素质量: 490.24432759
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C27H33F3N2O3/c1-17(2)14-24(33)31(3)23(16-18-6-5-7-20(15-18)35-4)19-10-12-32(13-11-19)27(34)25-21(28)8-9-22(29)26(25)30/h5-9,15,17,19,23H,10-14,16H2,1-4H3
• InChIKey: MKCVSCDGPKHFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2,3,6-trifluorobenzoyl)-4-piperidinyl]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): 4.7609987
• LogD (pH = 7.4): 4.760999
• Log P: 4.760999
• 摩尔折射率: 129.3968 cm^3
• 极化性: 48.759274 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: 4.01
• LOG S: -6.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6