4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 369737
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(cc1)OCCN(C)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(cc1)OCCN(C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-16(2)14-23-11-10-22(17(3)20(23)24)15-18-6-8-19(9-7-18)25-13-12-21(4)5/h6-9,16-17H,10-15H2,1-5H3
• InChIKey: URLIEIXKWBSWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{4-[2-(dimethylamino)ethoxy]benzyl}-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): -1.3512356
• LogD (pH = 7.4): 1.1197565
• Log P: 2.535551
• 摩尔折射率: 103.0523 cm^3
• 极化性: 40.321457 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8