3-[2-(4-hydroxypiperidin-1-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 579800
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(=O)c2c(ncn1CCN1CCC(CC1)O)c(ccc2)C
• Canonical SMILES: OC1CCN(CC1)CCn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C16H21N3O2/c1-12-3-2-4-14-15(12)17-11-19(16(14)21)10-9-18-7-5-13(20)6-8-18/h2-4,11,13,20H,5-10H2,1H3
• InChIKey: YTDXFLFNDNQFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-8-methylquinazolin-4-one
• 别名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 极化性: 31.056343 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2106315
• LogD (pH = 7.4): 0.43570644
• Log P: 0.79854333
• 摩尔折射率: 84.5807 cm^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.87