1-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

• ChemBase编号: 767995
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(oc(cc1)CN1CC(N2CCN(CC2)C)CC1)SC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H33N3OS/c1-21-11-13-23(14-12-21)17-9-10-22(15-17)16-18-7-8-20(24-18)25-19-5-3-2-4-6-19/h7-8,17,19H,2-6,9-16H2,1H3
• InChIKey: BLAIDAYKWLAPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• 别名: 1-(1-{[5-(cyclohexylthio)-2-furyl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.722528
• LogD (pH = 7.4): 1.5754536
• Log P: 3.098078
• 摩尔折射率: 106.7522 cm^3
• 极化性: 42.121124 Å^3
• 极化表面积: 22.86 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.88
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5