1-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperidin-4-ol

• ChemBase编号: 858536
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCC(CC2)O)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C24H32N2O3/c27-22-9-12-25(13-10-22)15-19-4-3-7-24(14-19)29-18-23(28)17-26-11-8-20-5-1-2-6-21(20)16-26/h1-7,14,22-23,27-28H,8-13,15-18H2
• InChIKey: ZKBUGPRHWQNJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)piperidin-4-ol
• 别名: 1-{3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy]benzyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0822155
• LogD (pH = 7.4): 0.46340656
• Log P: 2.2277021
• 摩尔折射率: 116.692 cm^3
• 极化性: 45.454792 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.29
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7