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

• ChemBase编号: 571729
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H32N4O2/c1-14-18(15(2)22-21-14)10-11-23(3)19(25)17-8-12-24(13-9-17)20(26)16-6-4-5-7-16/h16-17H,4-13H2,1-3H3,(H,21,22)
• InChIKey: WLRZMQSJUYYLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-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): 1.4443735
• LogD (pH = 7.4): 1.4477245
• Log P: 1.4477674
• 摩尔折射率: 103.6542 cm^3
• 极化性: 39.25037 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: 1.96
• LOG S: -3.5
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5