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

• ChemBase编号: 638189
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n(cc(c1)CCN(C(=O)C1CCN(CC1)C(C)C)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)20-9-6-15(7-10-20)16(21)18(3)8-5-14-11-17-19(4)12-14/h11-13,15H,5-10H2,1-4H3
• InChIKey: RNGBZVLXZSHUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2173307
• LogD (pH = 7.4): -0.808319
• Log P: 1.118067
• 摩尔折射率: 97.424 cm^3
• 极化性: 32.998947 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: 0.87
• LOG S: -2.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5