4-[(5-chlorothiophen-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 343767
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: N1(C(=O)CN(Cc2sc(cc2)Cl)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-21-13-4-2-3-12(9-13)19-8-7-18(11-16(19)20)10-14-5-6-15(17)22-14/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: PQYWBXRIWWLFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-chlorothiophen-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(5-chloro-2-thienyl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526993
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9148986
• LogD (pH = 7.4): 3.0428188
• Log P: 3.0447197
• 摩尔折射率: 87.4273 cm^3
• 极化性: 34.241096 Å^3
• 极化表面积: 32.78 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: 3.02
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4