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

• ChemBase编号: 435715
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c22-19-6-2-1-4-17(19)15-26-12-8-18(9-13-26)27-20(7-11-24-27)25-21(28)16-5-3-10-23-14-16/h1-7,10-11,14,18H,8-9,12-13,15H2,(H,25,28)
• InChIKey: VUMIIYJVSMABQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-{1-[1-(2-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07172191
• LogD (pH = 7.4): 1.6738094
• Log P: 2.2585905
• 摩尔折射率: 117.8714 cm^3
• 极化性: 39.86938 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5