3-butyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 822229
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(=O)C(N(Cc2c(c(c(cc2)OC)C)OC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C19H30N2O3/c1-6-7-8-16-19(22)20(3)11-12-21(16)13-15-9-10-17(23-4)14(2)18(15)24-5/h9-10,16H,6-8,11-13H2,1-5H3
• InChIKey: YSRNHSDCNUQBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-(2,4-dimethoxy-3-methylbenzyl)-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.011195
• LogD (pH = 7.4): 2.9899008
• Log P: 3.0400133
• 摩尔折射率: 96.5194 cm^3
• 极化性: 37.546722 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7