1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine

• ChemBase编号: 504449
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-24-13-16-5-6-17(23-16)18(22)21-9-7-20(8-10-21)12-14-3-2-4-15(19)11-14/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: ILQFNUJQJRAOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazine
• 别名: 1-(3-fluorobenzyl)-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): 2.1352918
• LogD (pH = 7.4): 2.6673677
• Log P: 2.680902
• 摩尔折射率: 95.7268 cm^3
• 极化性: 36.045677 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: 2.25
• LOG S: -3.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5