N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 327254
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-17-8-9-22-21(16-17)18(2)26-24(27-22)28-14-11-20(12-15-28)23(29)25-13-10-19-6-4-3-5-7-19/h6,8-9,16,20H,3-5,7,10-15H2,1-2H3,(H,25,29)
• InChIKey: IMYCSDVFEHQCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.706296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3680544
• LogD (pH = 7.4): 4.4211254
• Log P: 4.421847
• 摩尔折射率: 119.1816 cm^3
• 极化性: 46.02798 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5