2-(hydroxymethyl)-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 636755
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: C(=O)(Nc1n(ncc1)CC(C)C)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccnn1CC(C)C
• InChI: InChI=1S/C14H24N4O2/c1-11(2)9-18-13(6-7-15-18)16-14(20)17-8-4-3-5-12(17)10-19/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,16,20)
• InChIKey: FWVHPWAEHFOYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(1-isobutyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.210544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3061821
• LogD (pH = 7.4): 1.3062468
• Log P: 1.3062482
• 摩尔折射率: 89.3965 cm^3
• 极化性: 29.564074 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: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4