2-(hydroxymethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 430942
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H20N4O2/c21-12-15-4-1-2-10-19(15)16(22)18-13-5-7-14(8-6-13)20-11-3-9-17-20/h3,5-9,11,15,21H,1-2,4,10,12H2,(H,18,22)
• InChIKey: BVFVFBUCPYOUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6305553
• LogD (pH = 7.4): 1.6306118
• Log P: 1.6306125
• 摩尔折射率: 85.8573 cm^3
• 极化性: 32.516983 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.77
• LOG S: -2.05
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3