1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 682962
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C3=CCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-15-17(2)27(25-16)20-12-10-19(11-13-20)24-22(28)21-9-5-6-14-26(21)23(29)18-7-3-4-8-18/h7,10-13,15,21H,3-6,8-9,14H2,1-2H3,(H,24,28)
• InChIKey: AVRBHWQDMBBRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3264267
• LogD (pH = 7.4): 3.3277261
• Log P: 3.3277426
• 摩尔折射率: 116.0885 cm^3
• 极化性: 43.732098 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: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4