1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 707256
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)Cn1ncnc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H20N4OS/c1-13-3-2-4-15(9-13)22-14-5-7-19(8-6-14)16(21)10-20-12-17-11-18-20/h2-4,9,11-12,14H,5-8,10H2,1H3
• InChIKey: UWZADVRDZUWUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 4-[(3-methylphenyl)thio]-1-(1H-1,2,4-triazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5767395
• LogD (pH = 7.4): 1.5769416
• Log P: 1.5769441
• 摩尔折射率: 101.2552 cm^3
• 极化性: 34.02937 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: 2.01
• LOG S: -3.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4