3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 550332
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)CCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCn1cnc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-10-14(2)16-15(11-13)17(22)21(12-19-16)9-6-18(23)4-7-20(3)8-5-18/h10-12,23H,4-9H2,1-3H3
• InChIKey: MOZYZKZBFVEPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-6,8-dimethylquinazolin-4-one
• 别名: 3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.657256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7866863
• LogD (pH = 7.4): -0.09549875
• Log P: 1.2956932
• 摩尔折射率: 94.3769 cm^3
• 极化性: 34.659073 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3