N-[2-(2-fluorophenyl)-1-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 342611
• 分子式: C28H31FN2O3
• 平均质量: 462.5557432
• 单一同位素质量: 462.23187108
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3ccc(cc3)C)CC2)C)c(occ1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3/c1-19-8-10-22(11-9-19)27(32)31-15-12-21(13-16-31)26(18-23-6-4-5-7-25(23)29)30(3)28(33)24-14-17-34-20(24)2/h4-11,14,17,21,26H,12-13,15-16,18H2,1-3H3
• InChIKey: DQXCLJPYYUXIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(4-methylbenzoyl)-4-piperidinyl]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): 4.908545
• LogD (pH = 7.4): 4.9085455
• Log P: 4.9085455
• 摩尔折射率: 132.0991 cm^3
• 极化性: 49.243496 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6