6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 627310
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(c(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-31-25-14-20-9-13-29(17-21(20)15-26(25)32-2)23-7-4-11-28(18-23)19-24-8-5-12-30(24)22-6-3-10-27-16-22/h3,5-6,8,10,12,14-16,23H,4,7,9,11,13,17-19H2,1-2H3
• InChIKey: AEUGCPRQRCWWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3008545
• LogD (pH = 7.4): 2.1507003
• Log P: 3.511718
• 摩尔折射率: 138.1526 cm^3
• 极化性: 50.152504 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.88
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4