{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridin-4-yl}methanol

• ChemBase编号: 506509
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(c2nccc(c2)CO)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nccc(c1)CO
• InChI: InChI=1S/C21H22N2O3/c1-25-19-5-4-16-11-18(3-2-17(16)12-19)20-13-23(8-9-26-20)21-10-15(14-24)6-7-22-21/h2-7,10-12,20,24H,8-9,13-14H2,1H3
• InChIKey: FKKFVTKNDSMFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pyridin-4-yl}methanol
• 别名: {2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.896889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.334849
• LogD (pH = 7.4): 3.0591059
• Log P: 3.0882702
• 摩尔折射率: 101.7298 cm^3
• 极化性: 39.971554 Å^3
• 极化表面积: 54.82 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: 2.39
• LOG S: -3.8
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4