4-methyl-N-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 787862
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(OCC(=O)N2CCOCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc(c1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-15-5-7-22(8-6-15)19(24)20-16-3-2-4-17(13-16)26-14-18(23)21-9-11-25-12-10-21/h2-5,13H,6-12,14H2,1H3,(H,20,24)
• InChIKey: GHEGKARFYIYLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.97267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9546971
• LogD (pH = 7.4): 0.954696
• Log P: 0.9546971
• 摩尔折射率: 100.0156 cm^3
• 极化性: 37.507202 Å^3
• 极化表面积: 71.11 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: 1.58
• LOG S: -3.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4