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

• ChemBase编号: 313575
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c([nH]nc1C)C1CN(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H22N4O/c1-14-20-19(22-21-14)17-4-2-10-23(13-17)12-15-6-8-16(9-7-15)18-5-3-11-24-18/h3,5-9,11,17H,2,4,10,12-13H2,1H3,(H,20,21,22)
• InChIKey: LCTAVEULDDHDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.444009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15984926
• LogD (pH = 7.4): 1.8510318
• Log P: 3.2003093
• 摩尔折射率: 95.6966 cm^3
• 极化性: 37.205345 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.87
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4