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

• ChemBase编号: 658903
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cccc(n1)CO
• InChI: InChI=1S/C22H22N2O4/c1-27-19-8-7-15-11-17(6-5-16(15)12-19)21-13-24(9-10-28-21)22(26)20-4-2-3-18(14-25)23-20/h2-8,11-12,21,25H,9-10,13-14H2,1H3
• InChIKey: VLGVYTYEUIHGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.140486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1510775
• LogD (pH = 7.4): 2.1510832
• Log P: 2.1510835
• 摩尔折射率: 104.9653 cm^3
• 极化性: 41.657787 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.84
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4