3-butyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 561414
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)C(N(Cc2cc3c(c(c2)OC)OCO3)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O4/c1-4-5-6-14-18(21)19(2)7-8-20(14)11-13-9-15(22-3)17-16(10-13)23-12-24-17/h9-10,14H,4-8,11-12H2,1-3H3
• InChIKey: JZQCTVYMNIVPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(7-methoxy-1,3-benzodioxol-5-yl)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): 1.5707401
• LogD (pH = 7.4): 2.2837682
• Log P: 2.3074965
• 摩尔折射率: 90.7819 cm^3
• 极化性: 35.742214 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6