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

• ChemBase编号: 837664
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: C1(=O)N(CCN(C1C)Cc1scc(c1)CN(C)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C17H29N3OS/c1-13(2)9-20-7-6-19(14(3)17(20)21)11-16-8-15(12-22-16)10-18(4)5/h8,12-14H,6-7,9-11H2,1-5H3
• InChIKey: DJJOVQZLJGFAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9676803
• LogD (pH = 7.4): 1.5493562
• Log P: 2.528856
• 摩尔折射率: 94.0026 cm^3
• 极化性: 36.445206 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6