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

• ChemBase编号: 637761
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-26-21-10-4-8-19(22(21)25)14-23-12-5-9-20(16-23)24-13-11-17-6-2-3-7-18(17)15-24/h2-4,6-8,10,20,25H,5,9,11-16H2,1H3
• InChIKey: XDDGCTMWRQZZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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-methoxyphenol
• 别名: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.439473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33770108
• LogD (pH = 7.4): 1.8526044
• Log P: 2.7908406
• 摩尔折射率: 106.1973 cm^3
• 极化性: 41.151703 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3