8-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 825157
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H21FN2O2/c21-16-8-6-14(7-9-16)18-13-23(11-12-25-18)20(24)17-5-1-3-15-4-2-10-22-19(15)17/h1,3,5-9,18,22H,2,4,10-13H2
• InChIKey: MGUXPRGHEAEACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 8-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline
• 别名: 8-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.346363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5855117
• LogD (pH = 7.4): 3.5868976
• Log P: 3.5869153
• 摩尔折射率: 96.6079 cm^3
• 极化性: 35.60251 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2