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

• ChemBase编号: 819209
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2cnccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c23-20-7-1-2-8-21(20)28-16-18(12-26-28)15-27-10-4-5-17(14-27)11-25-22(29)19-6-3-9-24-13-19/h1-3,6-9,12-13,16-17H,4-5,10-11,14-15H2,(H,25,29)
• InChIKey: WESMDMXUQGUNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19292726
• LogD (pH = 7.4): 1.5791607
• Log P: 2.311847
• 摩尔折射率: 111.2372 cm^3
• 极化性: 42.27837 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.56
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6