3-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 756793
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N(CCN(C1C)Cc1cc2c(cc1C)OCCO2)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)11-21-6-5-20(15(4)19(21)22)12-16-10-18-17(9-14(16)3)23-7-8-24-18/h9-10,13,15H,5-8,11-12H2,1-4H3
• InChIKey: CZXQIDQMSGLQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.99011
• LogD (pH = 7.4): 2.6790354
• Log P: 2.7011318
• 摩尔折射率: 94.5686 cm^3
• 极化性: 36.817734 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4