3-[2-(piperazin-1-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 678397
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c12c(c(=O)n(cn1)CCN1CCNCC1)cccc2C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1ncn(c2=O)CCN1CCNCC1)(F)F
• InChI: InChI=1S/C15H17F3N4O/c16-15(17,18)12-3-1-2-11-13(12)20-10-22(14(11)23)9-8-21-6-4-19-5-7-21/h1-3,10,19H,4-9H2
• InChIKey: UXCVRHKKUDROKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperazin-1-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(piperazin-1-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(2-piperazin-1-ylethyl)-8-(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): -1.8143307
• LogD (pH = 7.4): -0.5000447
• Log P: 1.3089825
• 摩尔折射率: 82.5443 cm^3
• 极化性: 29.48238 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