4-(6-methoxypyridin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol

• ChemBase编号: 520410
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H22N2O2/c1-26-22-8-4-7-20(23-22)17-9-10-21(25)19(13-17)15-24-12-11-16-5-2-3-6-18(16)14-24/h2-10,13,25H,11-12,14-15H2,1H3
• InChIKey: LTLOCKBKIKUSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.845177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5629971
• LogD (pH = 7.4): 3.1376445
• Log P: 3.5424109
• 摩尔折射率: 103.8878 cm^3
• 极化性: 41.237236 Å^3
• 极化表面积: 45.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.17
• 极化表面积: 45.59 Å^2