3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 363791
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(C(=O)N2CCN(c3c(F)cccc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H22FN3O/c21-17-6-2-4-8-19(17)23-9-11-24(12-10-23)20(25)16-13-15-5-1-3-7-18(15)22-14-16/h2,4,6,8,13-14H,1,3,5,7,9-12H2
• InChIKey: KNHYVQSKLRYRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[4-(2-fluorophenyl)piperazin-1-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): 3.217954
• LogD (pH = 7.4): 3.2601109
• Log P: 3.2606778
• 摩尔折射率: 96.5963 cm^3
• 极化性: 35.780994 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2