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

• ChemBase编号: 717108
• 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)C2CCN(C(=O)C3=CCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-15-17(2)27(25-16)21-9-7-20(8-10-21)24-22(28)18-11-13-26(14-12-18)23(29)19-5-3-4-6-19/h5,7-10,15,18H,3-4,6,11-14H2,1-2H3,(H,24,28)
• InChIKey: UXUVZNINLFILCI-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-4-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8592315
• LogD (pH = 7.4): 2.860531
• Log P: 2.8605475
• 摩尔折射率: 116.4985 cm^3
• 极化性: 43.732212 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: 3.08
• LOG S: -6.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4