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

• ChemBase编号: 518713
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O/c1-18-16-19(2)28(26-18)23-10-8-22(9-11-23)25-24(29)21-12-14-27(15-13-21)17-20-6-4-3-5-7-20/h3-4,8-11,16,20-21H,5-7,12-15,17H2,1-2H3,(H,25,29)
• InChIKey: DAMBYYWOSBBESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39507538
• LogD (pH = 7.4): 1.2028873
• Log P: 3.8666937
• 摩尔折射率: 121.6118 cm^3
• 极化性: 45.915955 Å^3
• 极化表面积: 50.16 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: 4.18
• LOG S: -6.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5