ethyl 4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 795042
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H25N3O4/c1-3-24-17(23)19-10-7-14(8-11-19)18-15(21)9-12-20-13(2)5-4-6-16(20)22/h4-6,14H,3,7-12H2,1-2H3,(H,18,21)
• InChIKey: VPGRQUHYEMLIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-methyl-6-oxopyridin-1-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.606056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19586036
• LogD (pH = 7.4): -0.19586028
• Log P: -0.19586027
• 摩尔折射率: 92.3585 cm^3
• 极化性: 34.468876 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.02
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6