4-[(5-acetylthiophen-3-yl)methyl]-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 863228
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(sc1)C(=O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19ClN2O2S/c1-12-8-21(16-5-3-4-15(19)7-16)18(23)10-20(12)9-14-6-17(13(2)22)24-11-14/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: PCAIDVDKDGRIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-1-(3-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.912663
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9432046
• LogD (pH = 7.4): 3.0097003
• Log P: 3.0106175
• 摩尔折射率: 96.6258 cm^3
• 极化性: 37.2527 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4