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

• ChemBase编号: 360059
• 分子式: C27H34ClFN2O3
• 平均质量: 489.0218632
• 单一同位素质量: 488.22419886
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C27H34ClFN2O3/c1-18(2)14-26(32)30(3)25(16-19-6-5-7-22(15-19)34-4)20-10-12-31(13-11-20)27(33)21-8-9-24(29)23(28)17-21/h5-9,15,17-18,20,25H,10-14,16H2,1-4H3
• InChIKey: SVRAZMGFFOIJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(3-chloro-4-fluorobenzoyl)-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): 5.0796394
• LogD (pH = 7.4): 5.07964
• Log P: 5.07964
• 摩尔折射率: 133.7688 cm^3
• 极化性: 51.260227 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6