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

• ChemBase编号: 608457
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(=O)c2c(ncn1CCC1CCN(CC1)C1CCCC1)cc(C(F)(F)F)cc2
• Canonical SMILES: O=c1n(CCC2CCN(CC2)C2CCCC2)cnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c22-21(23,24)16-5-6-18-19(13-16)25-14-27(20(18)28)12-9-15-7-10-26(11-8-15)17-3-1-2-4-17/h5-6,13-15,17H,1-4,7-12H2
• InChIKey: NMYUWCZVEZYJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-4-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): 0.55244267
• LogD (pH = 7.4): 1.1934772
• Log P: 4.03499
• 摩尔折射率: 105.1301 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: 3.88
• LOG S: -5.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4