4-(2-methoxyphenyl)-2-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine

• ChemBase编号: 435912
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H24N2O3S/c1-14-12-20(16-6-4-5-7-17(16)23-2)10-11-21(14)19(22)18-9-8-15(24-18)13-25-3/h4-9,14H,10-13H2,1-3H3
• InChIKey: UKBFPXOEACKQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-{5-[(methylthio)methyl]-2-furoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9633927
• LogD (pH = 7.4): 2.9637463
• Log P: 2.9637508
• 摩尔折射率: 102.2783 cm^3
• 极化性: 38.513714 Å^3
• 极化表面积: 45.92 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: 2.46
• LOG S: -3.93
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5