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

• ChemBase编号: 745471
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1(c2cc(C(=O)N3CCC(Sc4ccc(cc4)C)CC3)ccc2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H22N4OS/c1-16-5-7-19(8-6-16)27-20-9-11-24(12-10-20)21(26)17-3-2-4-18(13-17)25-14-22-23-15-25/h2-8,13-15,20H,9-12H2,1H3
• InChIKey: SFMQWYBIQGLKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.76

JChem

• 摩尔折射率: 122.5139 cm^3
• 极化性: 42.25055 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8177803
• LogD (pH = 7.4): 2.8179145
• Log P: 2.8179162