N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 845984
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc(cc2)CC)C)C1)CCN1CCOCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-3-17-4-6-19(22-14-17)16-23(2)21(27)18-5-7-20(26)25(15-18)9-8-24-10-12-28-13-11-24/h4,6,14,18H,3,5,7-13,15-16H2,1-2H3
• InChIKey: SQAFIUJRBLMKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47461793
• LogD (pH = 7.4): 0.41880232
• Log P: 0.45410362
• 摩尔折射率: 108.1264 cm^3
• 极化性: 42.003548 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.08
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6