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

• ChemBase编号: 609076
• 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(cc(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-26-21-9-8-19(22(25)13-21)14-23-11-4-7-20(16-23)24-12-10-17-5-2-3-6-18(17)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3
• InChIKey: IOPMTCPHYXDVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[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}-5-methoxyphenol
• 别名: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.270832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35847494
• LogD (pH = 7.4): 1.8849971
• Log P: 2.6714215
• 摩尔折射率: 106.1973 cm^3
• 极化性: 41.150154 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: 3.81
• LOG S: -2.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3