N-[(1-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 716468
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O2/c1-14-18(11-23-25(14)2)24-19(27)13-26-9-3-4-15(12-26)10-22-20(28)16-5-7-17(21)8-6-16/h5-8,11,15H,3-4,9-10,12-13H2,1-2H3,(H,22,28)(H,24,27)
• InChIKey: RIWPGMCAGVSBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• IUPAC传统名: N-[(1-{[(1,5-dimethylpyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• 别名: N-[(1-{2-[(1,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}piperidin-3-yl)methyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.537734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.005633141
• LogD (pH = 7.4): 1.172458
• Log P: 1.2589343
• 摩尔折射率: 118.8348 cm^3
• 极化性: 39.519905 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6