{2,4,6-trimethyl-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}methyl acetate

• ChemBase编号: 573569
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(Cc2c(c(c(cc2C)C)COC(=O)C)C)C(C(=O)NCC1)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN1CCNC(=O)C1C)C
• InChI: InChI=1S/C18H26N2O3/c1-11-8-12(2)17(10-23-15(5)21)13(3)16(11)9-20-7-6-19-18(22)14(20)4/h8,14H,6-7,9-10H2,1-5H3,(H,19,22)
• InChIKey: IIMKJZYXESCHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}methyl acetate
• IUPAC传统名: {2,4,6-trimethyl-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}methyl acetate
• 别名: 2,4,6-trimethyl-3-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzyl acetate

理论计算性质

JChem

• Acid pKa: 14.435475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1174257
• LogD (pH = 7.4): 2.326542
• Log P: 2.4206386
• 摩尔折射率: 91.0201 cm^3
• 极化性: 34.9588 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5