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

• ChemBase编号: 824807
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)O)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-2-27-23-14-18(9-10-22(23)26)15-24-12-5-8-21(17-24)25-13-11-19-6-3-4-7-20(19)16-25/h3-4,6-7,9-10,14,21,26H,2,5,8,11-13,15-17H2,1H3
• InChIKey: VSXVHQMNGSTDBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0246412
• LogD (pH = 7.4): 2.8024004
• Log P: 3.8537781
• 摩尔折射率: 110.9459 cm^3
• 极化性: 42.99659 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3