1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 424524
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2oc(cc2)SC2CCCCC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H30N4OS/c1-23-15-21-22-19(23)13-16-9-11-24(12-10-16)14-17-7-8-20(25-17)26-18-5-3-2-4-6-18/h7-8,15-16,18H,2-6,9-14H2,1H3
• InChIKey: VYMRIDBDXOULAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52082604
• LogD (pH = 7.4): 2.2880073
• Log P: 3.0102348
• 摩尔折射率: 108.9961 cm^3
• 极化性: 41.475754 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.71
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6