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

• ChemBase编号: 408674
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c(N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C22H24FN5O/c1-27(2)22(29)18-6-3-11-24-21(18)28-12-4-5-16(14-28)20-19(13-25-26-20)15-7-9-17(23)10-8-15/h3,6-11,13,16H,4-5,12,14H2,1-2H3,(H,25,26)
• InChIKey: JVXIEYNZFWGUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8626359
• LogD (pH = 7.4): 3.00283
• Log P: 3.0049717
• 摩尔折射率: 113.1963 cm^3
• 极化性: 42.48342 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.89
• LOG S: -3.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4