5,8-dichloro-3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 547218
• 分子式: C16H19Cl2N3O2
• 平均质量: 356.24696
• 单一同位素质量: 355.08543222
• SMILES: c12c(=O)n(cnc1c(ccc2Cl)Cl)CCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCn1cnc2c(c1=O)c(Cl)ccc2Cl
• InChI: InChI=1S/C16H19Cl2N3O2/c1-20-7-4-16(23,5-8-20)6-9-21-10-19-14-12(18)3-2-11(17)13(14)15(21)22/h2-3,10,23H,4-9H2,1H3
• InChIKey: XMWICPLWAYMNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dichloro-3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5,8-dichloro-3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]quinazolin-4-one
• 别名: 5,8-dichloro-3-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]quinazolin-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): -1.5967771
• LogD (pH = 7.4): 0.08585802
• Log P: 1.4769398
• 摩尔折射率: 93.9041 cm^3
• 极化性: 34.978954 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: 1.72
• LOG S: -3.27
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3