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

• ChemBase编号: 691192
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(C(N(C(=O)C2CCN(CC2)C(C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C17H30N4O/c1-11(2)21-9-7-15(8-10-21)17(22)20(6)14(5)16-12(3)18-19-13(16)4/h11,14-15H,7-10H2,1-6H3,(H,18,19)
• InChIKey: ZATUVLHTGZLOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8847694
• LogD (pH = 7.4): -0.47318247
• Log P: 1.4532362
• 摩尔折射率: 91.613 cm^3
• 极化性: 34.76007 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4