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

• ChemBase编号: 724521
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(25)20(26)10-12-23(13-11-20)18-15-8-4-5-9-16(15)21-17(22-18)14-6-2-1-3-7-14/h1-9,26H,10-13H2,(H,24,25)
• InChIKey: BNKNNRSNXCUUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.682312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6461792
• LogD (pH = 7.4): 0.18923494
• Log P: 2.1091309
• 摩尔折射率: 108.8024 cm^3
• 极化性: 38.908936 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.7
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3