2-hydroxy-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 541096
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(CN(C(=O)C(CCSC)O)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: CSCCC(C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC)O
• InChI: InChI=1S/C18H28N2O3S/c1-18(2)13-19(17(22)15(21)9-12-24-4)10-11-20(18)14-7-5-6-8-16(14)23-3/h5-8,15,21H,9-13H2,1-4H3
• InChIKey: OFUDOAKVPGOCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.143879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0974903
• LogD (pH = 7.4): 2.097725
• Log P: 2.0977285
• 摩尔折射率: 99.6129 cm^3
• 极化性: 38.406803 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6