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

• ChemBase编号: 447148
• 分子式: C22H25N3
• 平均质量: 331.454
• 单一同位素质量: 331.20484782
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H25N3/c1-18-4-2-5-19(14-18)16-24-10-12-25(13-11-24)17-21-7-3-6-20-15-23-9-8-22(20)21/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: WJMINGBMTAJGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)isoquinoline
• IUPAC传统名: 5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)isoquinoline
• 别名: 5-{[4-(3-methylbenzyl)-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): 0.747527
• LogD (pH = 7.4): 2.5471156
• Log P: 3.771461
• 摩尔折射率: 104.5979 cm^3
• 极化性: 41.82146 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: 2.65
• LOG S: -2.87
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4