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

• ChemBase编号: 478762
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H22N4OS/c1-16-5-4-6-18(13-16)27-17-9-11-24(12-10-17)21(26)19-7-2-3-8-20(19)25-15-22-14-23-25/h2-8,13-15,17H,9-12H2,1H3
• InChIKey: JUKUFOAPZJIYQK-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-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4144056
• LogD (pH = 7.4): 3.414501
• Log P: 3.4145021
• 摩尔折射率: 111.8851 cm^3
• 极化性: 42.244904 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4