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

• ChemBase编号: 667650
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(cn(nc1)C)CN(C(=O)C1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O/c1-5-19(12-14-10-17-18(4)11-14)16(21)15-6-8-20(9-7-15)13(2)3/h10-11,13,15H,5-9,12H2,1-4H3
• InChIKey: PHVDBJQLAIDNRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1491623
• LogD (pH = 7.4): -0.74017173
• Log P: 1.1862137
• 摩尔折射率: 97.4176 cm^3
• 极化性: 32.997147 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5