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

• ChemBase编号: 701597
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-15-5-3-4-6-16(15)13-20-9-11-21(12-10-20)19(22)18-8-7-17(23-18)14-24-2/h3-8H,9-14H2,1-2H3
• InChIKey: UOOKSBDBFYYLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.68574
• LogD (pH = 7.4): 2.9438367
• Log P: 3.0516214
• 摩尔折射率: 100.5516 cm^3
• 极化性: 38.13479 Å^3
• 极化表面积: 36.69 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: 2.66
• LOG S: -3.98
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5