N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 416601
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(CC(c2ccccc2)O)C)CC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-17-20-10-6-7-11-21(20)26-24(25-17)28-14-12-19(13-15-28)23(30)27(2)16-22(29)18-8-4-3-5-9-18/h3-11,19,22,29H,12-16H2,1-2H3
• InChIKey: CGLRTTWTRONPKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0931635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.108956
• LogD (pH = 7.4): 3.1503658
• Log P: 3.1509209
• 摩尔折射率: 118.3392 cm^3
• 极化性: 46.222958 Å^3
• 极化表面积: 69.56 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: 2.91
• LOG S: -5.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5