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

• ChemBase编号: 326004
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3cc(OC)ccc3)CC2)C)c(occ1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O4/c1-19-24(13-16-35-19)28(33)30(2)26(18-21-7-4-5-10-25(21)29)20-11-14-31(15-12-20)27(32)22-8-6-9-23(17-22)34-3/h4-10,13,16-17,20,26H,11-12,14-15,18H2,1-3H3
• InChIKey: CMGXQDLYSSFUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2374525
• LogD (pH = 7.4): 4.237453
• Log P: 4.237453
• 摩尔折射率: 133.5211 cm^3
• 极化性: 50.013958 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.03
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6