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

• ChemBase编号: 732614
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)21-10-6-15(7-11-21)17(22)20(5)9-8-16-13(3)18-19-14(16)4/h12,15H,6-11H2,1-5H3,(H,18,19)
• InChIKey: NVEIQYWWTUFHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0133662
• LogD (pH = 7.4): -0.60110515
• Log P: 1.3253224
• 摩尔折射率: 91.9492 cm^3
• 极化性: 34.76215 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.94
• LOG S: -3.09
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5