methyl 4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 480329
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H21N3O4/c1-12-4-3-5-14(20)18(12)7-6-13(19)16-8-10-17(11-9-16)15(21)22-2/h3-5H,6-11H2,1-2H3
• InChIKey: WKPFONPOBYLISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]piperazine-1-carboxylate
• 别名: methyl 4-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5086788
• LogD (pH = 7.4): -0.50867873
• Log P: -0.50867873
• 摩尔折射率: 83.1056 cm^3
• 极化性: 30.807112 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.01
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4