1-ethyl-6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 411775
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-22-14(2)6-7-16(19(22)25)18(24)21-12-8-15(9-13-21)17(23)20-10-4-5-11-20/h6-7,15H,3-5,8-13H2,1-2H3
• InChIKey: HKCMQSGKDZDFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1463879
• LogD (pH = 7.4): 0.14638886
• Log P: 0.14638887
• 摩尔折射率: 98.7381 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.1
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3