3-benzyl-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 384081
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H23N3O3/c1-15-6-5-9-18(24)22(15)12-10-19(25)23-13-11-21-20(26)17(23)14-16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,(H,21,26)
• InChIKey: FURZZNANJYVZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7462986
• LogD (pH = 7.4): 0.7462986
• Log P: 0.7462987
• 摩尔折射率: 101.1081 cm^3
• 极化性: 37.801067 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.28
• LOG S: -3.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5