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

• ChemBase编号: 771044
• 分子式: C25H27F2N5O2
• 平均质量: 467.5109864
• 单一同位素质量: 467.21328157
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3c(cc(cc3)F)F)CC2)n(ncc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C25H27F2N5O2/c1-30(24(33)19-4-3-10-28-16-19)23(14-18-5-6-20(26)15-21(18)27)17-8-12-32(13-9-17)25(34)22-7-11-29-31(22)2/h3-7,10-11,15-17,23H,8-9,12-14H2,1-2H3
• InChIKey: NEWZDYFNCWCPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3232493
• LogD (pH = 7.4): 2.328145
• Log P: 2.328208
• 摩尔折射率: 136.2352 cm^3
• 极化性: 46.269287 Å^3
• 极化表面积: 71.33 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: 1.39
• LOG S: -5.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6