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

• ChemBase编号: 590650
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(c2ncc(C(=O)OC)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C15H23N3O3/c1-17(2)7-6-13-11-18(8-9-21-13)14-5-4-12(10-16-14)15(19)20-3/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: PJPVGYXFEQOKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.021453
• LogD (pH = 7.4): -0.6426647
• Log P: 1.3814226
• 摩尔折射率: 82.2977 cm^3
• 极化性: 31.226799 Å^3
• 极化表面积: 54.9 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: 1.6
• LOG S: -1.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4