6-[2-(4-chlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 720444
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H22ClN3O2/c1-3-22(2)19(24)15-6-9-18(21-12-15)23-10-11-25-17(13-23)14-4-7-16(20)8-5-14/h4-9,12,17H,3,10-11,13H2,1-2H3
• InChIKey: HHLSPPIZSVRPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-chlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(4-chlorophenyl)morpholin-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[2-(4-chlorophenyl)morpholin-4-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2039983
• LogD (pH = 7.4): 3.281568
• Log P: 3.2826595
• 摩尔折射率: 100.4257 cm^3
• 极化性: 37.719723 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4