3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 483150
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)19-13-23(9-10-25-19)20(24)16-11-15-3-1-2-4-18(15)22-12-16/h5-8,11-12,19H,1-4,9-10,13H2
• InChIKey: QGMCQIYRZXJMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.045529
• LogD (pH = 7.4): 3.0876117
• Log P: 3.0881777
• 摩尔折射率: 93.405 cm^3
• 极化性: 35.336136 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2