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

• ChemBase编号: 607910
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C(=O)CN(Cc2scc(c2)CN(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3OS/c1-19(2)11-15-10-17(23-14-15)12-20-8-9-21(18(22)13-20)16-6-4-3-5-7-16/h3-7,10,14H,8-9,11-13H2,1-2H3
• InChIKey: RZVFZYHFDNEZDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.532001
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8461291
• LogD (pH = 7.4): 1.409711
• Log P: 2.373747
• 摩尔折射率: 95.5421 cm^3
• 极化性: 36.820858 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5