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

• ChemBase编号: 603762
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C19H25ClN2O4/c1-12(2)11-21-4-5-22(13(3)19(21)24)18(23)9-14-8-16-17(10-15(14)20)26-7-6-25-16/h8,10,12-13H,4-7,9,11H2,1-3H3
• InChIKey: GZYUZFHYENWGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1285162
• LogD (pH = 7.4): 2.1285162
• Log P: 2.1285162
• 摩尔折射率: 98.7127 cm^3
• 极化性: 38.505795 Å^3
• 极化表面积: 59.08 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: 2.91
• LOG S: -4.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4