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

• ChemBase编号: 558778
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2S/c1-18-6-3-4-8-21(18)25-14-12-24(13-15-25)19-7-5-11-26(16-19)23(27)22-10-9-20(28-22)17-29-2/h3-4,6,8-10,19H,5,7,11-17H2,1-2H3
• InChIKey: FUHPOASCSDVPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine
• 别名: 1-(2-methylphenyl)-4-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9131206
• LogD (pH = 7.4): 3.4527488
• Log P: 3.7024777
• 摩尔折射率: 121.6678 cm^3
• 极化性: 45.916245 Å^3
• 极化表面积: 39.93 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: 3.05
• LOG S: -5.36
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4