2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-8-methoxyquinoline

• ChemBase编号: 506516
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O/c1-32-25-6-2-4-20-7-10-22(28-26(20)25)18-29-13-3-5-24(19-29)31-16-14-30(15-17-31)23-11-8-21(27)9-12-23/h2,4,6-12,24H,3,5,13-19H2,1H3
• InChIKey: CCOCXWPPQIQJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-8-methoxyquinoline
• IUPAC传统名: 2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-8-methoxyquinoline
• 别名: 2-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5084906
• LogD (pH = 7.4): 3.3089995
• Log P: 4.3612485
• 摩尔折射率: 126.4583 cm^3
• 极化性: 49.874165 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.74
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4