3-[2-(4-hydroxypiperidin-1-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 665560
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(=O)c2c(ncn1CCN1CCC(CC1)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)CCN1CCC(CC1)O
• InChI: InChI=1S/C16H21N3O3/c1-22-13-2-3-15-14(10-13)16(21)19(11-17-15)9-8-18-6-4-12(20)5-7-18/h2-3,10-12,20H,4-9H2,1H3
• InChIKey: MWQKABJHEULYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-6-methoxyquinazolin-4-one
• 别名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-6-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.834973
• LogD (pH = 7.4): -0.20649755
• Log P: 0.1274507
• 摩尔折射率: 86.0027 cm^3
• 极化性: 31.824245 Å^3
• 极化表面积: 65.37 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.76
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4