(2-ethoxy-5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 638483
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-2-28-24-10-9-19(14-22(24)18-27)15-25-12-5-8-23(17-25)26-13-11-20-6-3-4-7-21(20)16-26/h3-4,6-7,9-10,14,23,27H,2,5,8,11-13,15-18H2,1H3
• InChIKey: ZRPNTKXJQNCBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (5-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48642993
• LogD (pH = 7.4): 2.2407615
• Log P: 3.5950003
• 摩尔折射率: 115.7809 cm^3
• 极化性: 44.850094 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.25
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4