3-butyl-4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 431083
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(=O)C(N(Cc2c(c(ccn2)OC)OC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C17H27N3O3/c1-5-6-7-14-17(21)19(2)10-11-20(14)12-13-16(23-4)15(22-3)8-9-18-13/h8-9,14H,5-7,10-12H2,1-4H3
• InChIKey: WLBPFUUHUMBHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0907961
• LogD (pH = 7.4): 1.3849263
• Log P: 1.3903913
• 摩尔折射率: 88.7991 cm^3
• 极化性: 34.891773 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.22
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7