3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 524646
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)cc(C(F)(F)F)cc2
• Canonical SMILES: O=c1n(CCC2CCCCN2C2CCCC2)cnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c22-21(23,24)15-8-9-18-19(13-15)25-14-26(20(18)28)12-10-17-7-3-4-11-27(17)16-5-1-2-6-16/h8-9,13-14,16-17H,1-7,10-12H2
• InChIKey: SPEAAJOVSQPPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.711691
• LogD (pH = 7.4): 1.6403679
• Log P: 4.169706
• 摩尔折射率: 104.8797 cm^3
• 极化性: 38.170937 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4