[3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 420557
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-24-16-22-23-20(24)28-19-9-8-18(27-19)13-25-11-5-10-21(14-25,15-26)12-17-6-3-2-4-7-17/h2-4,6-9,16,26H,5,10-15H2,1H3
• InChIKey: MTKHQCPGLSXMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-benzyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methanol
• 别名: [3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45749378
• LogD (pH = 7.4): 2.226487
• Log P: 2.9728754
• 摩尔折射率: 113.9524 cm^3
• 极化性: 43.21995 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.24
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7