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

• ChemBase编号: 368991
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)C3CCCC3)CC2)C)c(occ1)C
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN2O3/c1-18-22(13-16-32-18)26(31)28(2)24(17-21-9-5-6-10-23(21)27)19-11-14-29(15-12-19)25(30)20-7-3-4-8-20/h5-6,9-10,13,16,19-20,24H,3-4,7-8,11-12,14-15,17H2,1-2H3
• InChIKey: XPUAREKEBACVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[1-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(cyclopentylcarbonyl)-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): 4.2098823
• LogD (pH = 7.4): 4.209883
• Log P: 4.209883
• 摩尔折射率: 122.9886 cm^3
• 极化性: 46.5943 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: 3.05
• LOG S: -4.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6