methyl 6-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carboxylate

• ChemBase编号: 641988
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(c2ncc(C(=O)OC)cc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-16-5-3-4-14(10-16)11-17-13-21(8-9-25-17)18-7-6-15(12-20-18)19(22)24-2/h3-7,10,12,17H,8-9,11,13H2,1-2H3
• InChIKey: LWJJJUFQUIVBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carboxylate
• 别名: methyl 6-[2-(3-methoxybenzyl)-4-morpholinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.120398
• LogD (pH = 7.4): 3.1577818
• Log P: 3.1582813
• 摩尔折射率: 95.244 cm^3
• 极化性: 36.20675 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4