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

• ChemBase编号: 536863
• 分子式: C21H22FN3
• 平均质量: 335.4178832
• 单一同位素质量: 335.17977594
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22FN3/c22-20-6-1-3-17(13-20)15-24-9-11-25(12-10-24)16-19-5-2-4-18-14-23-8-7-21(18)19/h1-8,13-14H,9-12,15-16H2
• InChIKey: LIFALFBSROLGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6447575
• LogD (pH = 7.4): 2.4568353
• Log P: 3.4007416
• 摩尔折射率: 99.7731 cm^3
• 极化性: 39.59645 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: 2.24
• LOG S: -2.55
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4