N-{1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 382897
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3cc(cc(c3)C)C)CC2)C)c(occ1)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H33FN2O3/c1-19-15-20(2)17-24(16-19)28(33)32-12-9-22(10-13-32)27(18-23-7-5-6-8-26(23)30)31(4)29(34)25-11-14-35-21(25)3/h5-8,11,14-17,22,27H,9-10,12-13,18H2,1-4H3
• InChIKey: OAZLOMROYAGYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(3,5-dimethylbenzoyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4219666
• LogD (pH = 7.4): 5.421967
• Log P: 5.421967
• 摩尔折射率: 137.1403 cm^3
• 极化性: 51.005936 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6