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

• ChemBase编号: 515731
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)C)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: Cc1cc(CN2CCC(CC2)n2nccc2NC(=O)c2cccnc2)cc(c1)C
• InChI: InChI=1S/C23H27N5O/c1-17-12-18(2)14-19(13-17)16-27-10-6-21(7-11-27)28-22(5-9-25-28)26-23(29)20-4-3-8-24-15-20/h3-5,8-9,12-15,21H,6-7,10-11,16H2,1-2H3,(H,26,29)
• InChIKey: MRUYRSOTGVRTEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.003864434
• LogD (pH = 7.4): 1.6406759
• Log P: 3.1427312
• 摩尔折射率: 127.7374 cm^3
• 极化性: 43.73917 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: 3.0
• LOG S: -5.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5