2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 615623
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C(=O)NC)cccn2)CC1)c1cc(F)ccc1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O/c1-23-21(28)17-6-3-9-24-20(17)27-10-7-14(8-11-27)19-18(13-25-26-19)15-4-2-5-16(22)12-15/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,23,28)(H,25,26)
• InChIKey: YDFOAXLLRSSDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.913158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5927422
• LogD (pH = 7.4): 2.7375135
• Log P: 2.739739
• 摩尔折射率: 108.3984 cm^3
• 极化性: 40.646328 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4