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

• ChemBase编号: 650357
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-4-25-16(3)19(15(2)23-25)9-12-22-20(26)17-10-13-24(14-11-17)21(27)18-7-5-6-8-18/h17-18H,4-14H2,1-3H3,(H,22,26)
• InChIKey: RESDIYVOAYXGHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.79052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7022388
• LogD (pH = 7.4): 1.7045457
• Log P: 1.7045753
• 摩尔折射率: 118.7221 cm^3
• 极化性: 41.009155 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.66
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6