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

• ChemBase编号: 389905
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O2/c1-12-16(13(2)21-20-12)11-19-17(23)14-7-9-22(10-8-14)18(24)15-5-3-4-6-15/h14-15H,3-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CONKHAYNNUVLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9326017
• LogD (pH = 7.4): 0.93539435
• Log P: 0.93543005
• 摩尔折射率: 94.0025 cm^3
• 极化性: 35.57361 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.26
• LOG S: -2.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4