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

• ChemBase编号: 452334
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H30N2O4/c1-26-21-10-16-7-9-24(12-17(16)11-22(21)27-2)18-4-3-8-23(13-18)14-19-5-6-20(15-25)28-19/h5-6,10-11,18,25H,3-4,7-9,12-15H2,1-2H3
• InChIKey: GTVXCDCXJSULIK-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}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1550096
• LogD (pH = 7.4): 0.93788797
• Log P: 2.0607688
• 摩尔折射率: 109.7639 cm^3
• 极化性: 42.36497 Å^3
• 极化表面积: 58.31 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: 1
• Log P: 2.41
• LOG S: -2.22
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 4