4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(5-methylfuran-2-yl)butyl]piperidine

• ChemBase编号: 473559
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: n1(c(nnc1SC)CC1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H30N4OS/c1-14(17-6-5-15(2)24-17)7-10-23-11-8-16(9-12-23)13-18-20-21-19(25-4)22(18)3/h5-6,14,16H,7-13H2,1-4H3
• InChIKey: GISFNWRUKYNITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.92
• LOG S: -3.33
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 107.2348 cm^3
• 极化性: 40.216694 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12920038
• LogD (pH = 7.4): 1.3674049
• Log P: 3.1553357