3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 542231
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-20-11-15(9-18-20)19-17(23)14-5-2-4-13(8-14)10-21-7-3-6-16(22)12-21/h2,4-5,8-9,11,16,22H,3,6-7,10,12H2,1H3,(H,19,23)
• InChIKey: OATVFKXWNSSGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.306596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0976027
• LogD (pH = 7.4): 0.640094
• Log P: 1.20985
• 摩尔折射率: 102.5411 cm^3
• 极化性: 33.97149 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.93
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4