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

• ChemBase编号: 343400
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C24H29N5O2/c1-17-14-22(31-3)18(2)13-20(17)16-28-11-7-21(8-12-28)29-23(6-10-26-29)27-24(30)19-5-4-9-25-15-19/h4-6,9-10,13-15,21H,7-8,11-12,16H2,1-3H3,(H,27,30)
• InChIKey: GAJDWDAIKRSXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.052504253
• LogD (pH = 7.4): 1.653144
• Log P: 2.98506
• 摩尔折射率: 134.2006 cm^3
• 极化性: 46.254154 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5