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

• ChemBase编号: 639656
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-27-22-19(14-18-6-2-3-8-21(18)24-22)16-26-11-9-25(10-12-26)15-17-5-4-7-20(23)13-17/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: MIYLZGNREMNYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2321444
• LogD (pH = 7.4): 3.8694992
• Log P: 4.223378
• 摩尔折射率: 106.1778 cm^3
• 极化性: 42.094086 Å^3
• 极化表面积: 28.6 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: 2.84
• LOG S: -3.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5