3-butyl-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 735169
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(C(=O)N(CC1)C)CCCC)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-6-7-15-17(22)19(4)8-9-20(15)11-14-13(3)16(21)12(2)10-18-14/h10,15H,5-9,11H2,1-4H3,(H,18,21)
• InChIKey: ACAWEVGWFLCUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.837339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1995317
• LogD (pH = 7.4): 1.8371265
• Log P: 1.8560537
• 摩尔折射率: 89.3713 cm^3
• 极化性: 34.042953 Å^3
• 极化表面积: 52.65 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: 2.16
• LOG S: -3.27
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5