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

• ChemBase编号: 586472
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cl)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C21H22ClN5O/c22-18-5-1-3-16(13-18)15-26-11-7-19(8-12-26)27-20(6-10-24-27)25-21(28)17-4-2-9-23-14-17/h1-6,9-10,13-14,19H,7-8,11-12,15H2,(H,25,28)
• InChIKey: LPMLDTYSXFVSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0023365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36419493
• LogD (pH = 7.4): 2.1147194
• Log P: 2.7199333
• 摩尔折射率: 122.4598 cm^3
• 极化性: 42.07332 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: 2.71
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5