1-cyclobutanecarbonyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 762354
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-13-17(14(2)21-20-13)9-10-22(3)18(24)16-7-11-23(12-8-16)19(25)15-5-4-6-15/h15-16H,4-12H2,1-3H3,(H,20,21)
• InChIKey: GKKGWEXQRVNUGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99980515
• LogD (pH = 7.4): 1.0031557
• Log P: 1.0031986
• 摩尔折射率: 99.0532 cm^3
• 极化性: 37.41241 Å^3
• 极化表面积: 69.3 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: 1.4
• LOG S: -2.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5