3-[2-(piperazin-1-yl)ethyl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 661828
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c12c(=O)n(cnc2cccc1C(F)(F)F)CCN1CCNCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)cnc2c1c(ccc2)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c16-15(17,18)11-2-1-3-12-13(11)14(23)22(10-20-12)9-8-21-6-4-19-5-7-21/h1-3,10,19H,4-9H2
• InChIKey: RZOCEJNRMZHOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperazin-1-yl)ethyl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(piperazin-1-yl)ethyl]-5-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8138498
• LogD (pH = 7.4): -0.4995035
• Log P: 1.3089825
• 摩尔折射率: 82.5443 cm^3
• 极化性: 29.482492 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3