N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 708432
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1[nH]c(cc1C)CC(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-11(2)20-7-5-14(6-8-20)16(21)17-12(3)9-15-10-13(4)18-19-15/h10-12,14H,5-9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: RPLQXNBWFAMGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.81
• 极化表面积: 61.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.846425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3657286
• LogD (pH = 7.4): -1.0479683
• Log P: 1.0099597
• 摩尔折射率: 86.3095 cm^3
• 极化性: 32.999832 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5