1-[4-(2-methoxypyridin-3-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 817122
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(c2ccc(C(CN3CCOCC3)O)cc2)cccn1)OC
• Canonical SMILES: COc1ncccc1c1ccc(cc1)C(CN1CCOCC1)O
• InChI: InChI=1S/C18H22N2O3/c1-22-18-16(3-2-8-19-18)14-4-6-15(7-5-14)17(21)13-20-9-11-23-12-10-20/h2-8,17,21H,9-13H2,1H3
• InChIKey: QMNVZOHKGJMFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxypyridin-3-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(2-methoxypyridin-3-yl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4-(2-methoxypyridin-3-yl)phenyl]-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.066577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60357195
• LogD (pH = 7.4): 1.8328398
• Log P: 1.9321464
• 摩尔折射率: 89.3937 cm^3
• 极化性: 36.063053 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.04
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5