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

• ChemBase编号: 317740
• 分子式: C27H27F3N2O3
• 平均质量: 484.5100896
• 单一同位素质量: 484.19737739
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3c(cc(cc3)F)F)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H27F3N2O3/c1-17-21(11-14-35-17)26(33)31(2)25(15-19-5-3-4-6-23(19)29)18-9-12-32(13-10-18)27(34)22-8-7-20(28)16-24(22)30/h3-8,11,14,16,18,25H,9-10,12-13,15H2,1-2H3
• InChIKey: KQPHCLAGZRWUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(2,4-difluorobenzoyl)-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): 4.6805277
• LogD (pH = 7.4): 4.680528
• Log P: 4.680528
• 摩尔折射率: 127.4907 cm^3
• 极化性: 46.921852 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: 3.78
• LOG S: -5.94
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6