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

• ChemBase编号: 580705
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-16(21(2)20-13)12-19-17(23)14-7-9-22(10-8-14)18(24)15-5-3-4-6-15/h11,14-15H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: CJSUFLZHPLCBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7786972
• LogD (pH = 7.4): 0.77953523
• Log P: 0.7795459
• 摩尔折射率: 103.9463 cm^3
• 极化性: 35.57235 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: 0.65
• LOG S: -2.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4