7-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 819737
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(CC1)(c1ccccc1)O)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-23-14-22-18-13-15(7-8-17(18)20(23)26)19(25)24-11-9-21(27,10-12-24)16-5-3-2-4-6-16/h2-8,13-14,27H,9-12H2,1H3
• InChIKey: JBGZZNVWIPUJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-3-methylquinazolin-4-one
• 别名: 7-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2123697
• LogD (pH = 7.4): 1.2127073
• Log P: 1.2127117
• 摩尔折射率: 104.8944 cm^3
• 极化性: 38.35006 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2