N-cyclooctyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 388150
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NC2CCCCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-17-21-11-10-20(30-2)16-22(21)27-24(25-17)28-14-12-18(13-15-28)23(29)26-19-8-6-4-3-5-7-9-19/h10-11,16,18-19H,3-9,12-15H2,1-2H3,(H,26,29)
• InChIKey: URQIEYDFKCKJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-cyclooctyl-1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.513158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1805625
• LogD (pH = 7.4): 4.360965
• Log P: 4.3638434
• 摩尔折射率: 119.5468 cm^3
• 极化性: 47.00085 Å^3
• 极化表面积: 67.35 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: 4.81
• LOG S: -6.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3