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

• ChemBase编号: 515480
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CC(c1cnn(c1C)C)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(17-12-20-22(3)14(17)2)21-18(24)15-8-10-23(11-9-15)19(25)16-6-4-5-7-16/h12-13,15-16H,4-11H2,1-3H3,(H,21,24)
• InChIKey: FIICNVXRNIWSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440816
• LogD (pH = 7.4): 1.3443081
• Log P: 1.344311
• 摩尔折射率: 109.0458 cm^3
• 极化性: 37.40991 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4