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

• ChemBase编号: 700071
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CC3=CCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CC1=CCCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H32N4O2/c1-18-16-19(2)29(27-18)23-10-8-22(9-11-23)26-25(31)21-12-14-28(15-13-21)24(30)17-20-6-4-3-5-7-20/h6,8-11,16,21H,3-5,7,12-15,17H2,1-2H3,(H,26,31)
• InChIKey: MHCFWPYERFQDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclohexen-1-ylacetyl)-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): 3.2364357
• LogD (pH = 7.4): 3.237734
• Log P: 3.2377505
• 摩尔折射率: 125.6487 cm^3
• 极化性: 47.417618 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -7.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5