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

• ChemBase编号: 411324
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)CN(Cc2scc(c2)CN(C)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3OS/c1-16-4-6-17(7-5-16)12-23-9-8-22(14-20(23)24)13-19-10-18(15-25-19)11-21(2)3/h4-7,10,15H,8-9,11-14H2,1-3H3
• InChIKey: KYTMEACLDSUVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38549083
• LogD (pH = 7.4): 1.98409
• Log P: 2.9536831
• 摩尔折射率: 105.4183 cm^3
• 极化性: 40.43883 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: 2.48
• LOG S: -3.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6