4-(2-methoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 653103
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)N1CCC(C(=O)O)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)c1nc(nc2c1cccc2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H25N3O3/c1-29-16-13-23(22(27)28)11-14-26(15-12-23)21-18-9-5-6-10-19(18)24-20(25-21)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,27,28)
• InChIKey: RMUJTCLVNOSPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1728816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4978874
• LogD (pH = 7.4): 1.8545687
• Log P: 3.7790904
• 摩尔折射率: 123.1175 cm^3
• 极化性: 44.515 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6