N-[2-(2-fluorophenyl)-1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 365846
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3c(occ3)C)C)Cc3c(F)cccc3)CC2)n(ncc1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C25H29FN4O3/c1-17-20(11-15-33-17)24(31)28(2)23(16-19-6-4-5-7-21(19)26)18-9-13-30(14-10-18)25(32)22-8-12-27-29(22)3/h4-8,11-12,15,18,23H,9-10,13-14,16H2,1-3H3
• InChIKey: KSSGBPILBBNRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.7429702
• LogD (pH = 7.4): 2.742985
• Log P: 2.7429852
• 摩尔折射率: 135.8388 cm^3
• 极化性: 46.107895 Å^3
• 极化表面积: 71.58 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.83
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 6