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

• ChemBase编号: 539460
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c([nH]nc1C)C1CN(Cc2oc(cc2)Sc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C20H24N4OS/c1-14-5-8-18(9-6-14)26-19-10-7-17(25-19)13-24-11-3-4-16(12-24)20-21-15(2)22-23-20/h5-10,16H,3-4,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: LUBBOSQQBYOBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0781813
• LogD (pH = 7.4): 3.8445563
• Log P: 4.5007157
• 摩尔折射率: 107.539 cm^3
• 极化性: 40.64531 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.8
• LOG S: -4.12
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5