5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methylquinoline

• ChemBase编号: 681275
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H24FN3/c1-17-7-8-22-20(6-3-9-24-22)21(17)16-26-12-10-25(11-13-26)15-18-4-2-5-19(23)14-18/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: YYBXYVKJYOLOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methylquinoline
• IUPAC传统名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-6-methylquinoline
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3914953
• LogD (pH = 7.4): 3.137575
• Log P: 4.300013
• 摩尔折射率: 104.4423 cm^3
• 极化性: 41.367233 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.16
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4