1-cyclopentanecarbonyl-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 593118
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(cn(nc1)CC)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H32N4O2/c1-3-22(14-16-13-21-24(4-2)15-16)19(25)18-9-11-23(12-10-18)20(26)17-7-5-6-8-17/h13,15,17-18H,3-12,14H2,1-2H3
• InChIKey: UQEHRNYCCAEAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6653904
• LogD (pH = 7.4): 1.6654656
• Log P: 1.6654665
• 摩尔折射率: 113.8712 cm^3
• 极化性: 39.325706 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6