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

• ChemBase编号: 560552
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN2CCC(C(=O)OC)CC2)cccc1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C26H34N2O4/c1-31-26(30)21-11-13-27(14-12-21)17-23-8-4-5-9-25(23)32-19-24(29)18-28-15-10-20-6-2-3-7-22(20)16-28/h2-9,21,24,29H,10-19H2,1H3
• InChIKey: CIZNAGFXVHTQCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6306858
• LogD (pH = 7.4): 1.8453176
• Log P: 3.1286473
• 摩尔折射率: 126.1187 cm^3
• 极化性: 49.276882 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.6
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8