4-[(3-methylphenyl)sulfanyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 587972
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C21H22N4OS/c1-15-5-4-6-17(13-15)27-16-9-11-25(12-10-16)21(26)19-8-3-2-7-18(19)20-22-14-23-24-20/h2-8,13-14,16H,9-12H2,1H3,(H,22,23,24)
• InChIKey: RXFLJHNXYQSHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9676077
• LogD (pH = 7.4): 3.952087
• Log P: 3.9678493
• 摩尔折射率: 122.6219 cm^3
• 极化性: 42.25137 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4