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

• ChemBase编号: 601474
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C3=CCCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4O2/c1-17-16-18(2)28(26-17)21-13-11-20(12-14-21)25-23(29)22-10-6-7-15-27(22)24(30)19-8-4-3-5-9-19/h8,11-14,16,22H,3-7,9-10,15H2,1-2H3,(H,25,29)
• InChIKey: VEKYWXDJPHOPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(1-cyclohexen-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): 3.770995
• LogD (pH = 7.4): 3.7722948
• Log P: 3.7723114
• 摩尔折射率: 120.6895 cm^3
• 极化性: 45.574642 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: 4.85
• LOG S: -6.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4