6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 332353
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)CC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)Cn1cnc2c(c1=O)cc(cc2C)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11-7-12(17)8-13-14(11)18-10-20(15(13)21)9-16(22)3-5-19(2)6-4-16/h7-8,10,22H,3-6,9H2,1-2H3
• InChIKey: ADDMZGGJERTYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-8-methylquinazolin-4-one
• 别名: 6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.294417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7133709
• LogD (pH = 7.4): -0.013475687
• Log P: 1.3263568
• 摩尔折射率: 89.2751 cm^3
• 极化性: 32.94989 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2