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

• ChemBase编号: 328422
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)C)C1CNCCC1
• Canonical SMILES: Cc1ccc2c(c1)ncn(c2=O)C1CCCNC1
• InChI: InChI=1S/C14H17N3O/c1-10-4-5-12-13(7-10)16-9-17(14(12)18)11-3-2-6-15-8-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3
• InChIKey: TUIBVGCFNPRJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(piperidin-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-methyl-3-(piperidin-3-yl)quinazolin-4-one
• 别名: 7-methyl-3-piperidin-3-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): -1.5626353
• LogD (pH = 7.4): -0.27658582
• Log P: 1.5630003
• 摩尔折射率: 72.7729 cm^3
• 极化性: 26.747696 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: 1.26
• LOG S: -2.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1