5-methyl-3-(piperidin-4-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 402263
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C1CCNCC1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)C1CCNCC1
• InChI: InChI=1S/C14H17N3O/c1-10-3-2-4-12-13(10)14(18)17(9-16-12)11-5-7-15-8-6-11/h2-4,9,11,15H,5-8H2,1H3
• InChIKey: PPIVQYAPXZLRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(piperidin-4-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-(piperidin-4-yl)quinazolin-4-one
• 别名: 5-methyl-3-piperidin-4-ylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1153402
• LogD (pH = 7.4): -1.4286784
• Log P: 1.1055975
• 摩尔折射率: 72.9937 cm^3
• 极化性: 26.748667 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1