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

• ChemBase编号: 341568
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)c1cnccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-2-18-5-7-19(8-6-18)17-27-14-10-21(11-15-27)28-22(9-13-25-28)26-23(29)20-4-3-12-24-16-20/h3-9,12-13,16,21H,2,10-11,14-15,17H2,1H3,(H,26,29)
• InChIKey: OHTXGZIVSPDVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056315515
• LogD (pH = 7.4): 1.77034
• Log P: 3.0738785
• 摩尔折射率: 127.2972 cm^3
• 极化性: 43.816387 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5