4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 753917
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C20H23N5O/c1-15-12-22-25(13-15)14-16-7-10-24(11-8-16)20(26)23-19-6-2-5-18-17(19)4-3-9-21-18/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,23,26)
• InChIKey: ANSFYYFHEGRGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-quinolin-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6745718
• LogD (pH = 7.4): 2.693927
• Log P: 2.6941822
• 摩尔折射率: 113.596 cm^3
• 极化性: 39.528645 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3