5-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline

• ChemBase编号: 331038
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c3c(cncc3)ccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H31N3O2/c1-30-25-13-19-9-12-29(17-22(19)14-26(25)31-2)23-7-4-11-28(18-23)16-21-6-3-5-20-15-27-10-8-24(20)21/h3,5-6,8,10,13-15,23H,4,7,9,11-12,16-18H2,1-2H3
• InChIKey: FZRHNTPCSXQASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline
• IUPAC传统名: 5-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}isoquinoline
• 别名: 5-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18630624
• LogD (pH = 7.4): 1.6287255
• Log P: 3.6196752
• 摩尔折射率: 124.9729 cm^3
• 极化性: 49.709923 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.46
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3