3-[1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 474167
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-20-11-9-15(12-17(20)23)18(24)21-10-5-6-14(13-21)7-8-16(22)19(2)3/h9,11-12,14H,4-8,10,13H2,1-3H3
• InChIKey: WNLCGPCIYXWMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-(1-ethyl-2-oxopyridine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-{1-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0974518
• LogD (pH = 7.4): 0.09745333
• Log P: 0.09745335
• 摩尔折射率: 94.402 cm^3
• 极化性: 35.584007 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.57
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5