6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 406979
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H27FN4O/c26-21-6-8-22(9-7-21)28-13-15-29(16-14-28)23-4-2-12-30(18-23)25(31)20-5-10-24-19(17-20)3-1-11-27-24/h1,3,5-11,17,23H,2,4,12-16,18H2
• InChIKey: LMQNSEQUUUYRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• 别名: 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.824717
• LogD (pH = 7.4): 3.458331
• Log P: 3.7940438
• 摩尔折射率: 120.8464 cm^3
• 极化性: 46.80451 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3