2-ethoxy-6-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 369908
• 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(Cc2c(c(OCC)ccc2)O)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22-11-5-9-20(23(22)26)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21,26H,2,6,10,12-17H2,1H3
• InChIKey: FXBWUMYZDFNSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.427906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6963128
• LogD (pH = 7.4): 2.2130988
• Log P: 3.1429777
• 摩尔折射率: 110.9459 cm^3
• 极化性: 42.99683 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: 4.08
• LOG S: -3.19
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3