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

• ChemBase编号: 386570
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(=O)c2c(ncn1CCCN1CC(O)CCC1)c(ccc2)C
• Canonical SMILES: OC1CCCN(C1)CCCn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C17H23N3O2/c1-13-5-2-7-15-16(13)18-12-20(17(15)22)10-4-9-19-8-3-6-14(21)11-19/h2,5,7,12,14,21H,3-4,6,8-11H2,1H3
• InChIKey: LLYPBXNKHCCXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6226041
• LogD (pH = 7.4): 0.1168285
• Log P: 1.315906
• 摩尔折射率: 89.2253 cm^3
• 极化性: 32.89588 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.67
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4