1-(1,2,3,4-tetrahydroquinolin-1-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 442171
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)CCN2CC(C(F)(F)F)OCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)15-12-21(10-11-24-15)9-7-16(23)22-8-3-5-13-4-1-2-6-14(13)22/h1-2,4,6,15H,3,5,7-12H2
• InChIKey: WCFDUUGIHSZLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydroquinolin-1-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 1-{3-[2-(trifluoromethyl)morpholin-4-yl]propanoyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.84137
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.701415
• LogD (pH = 7.4): 2.4574592
• Log P: 2.4843535
• 摩尔折射率: 84.2707 cm^3
• 极化性: 31.807596 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4