3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 634689
• 分子式: C16H18F3N5OS
• 平均质量: 385.4072296
• 单一同位素质量: 385.11841588
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H18F3N5OS/c1-10-20-14(23-22-10)11-3-2-8-24(9-11)15(25)21-12-4-6-13(7-5-12)26-16(17,18)19/h4-7,11H,2-3,8-9H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: XANIBDXNBTWEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.389895
• LogD (pH = 7.4): 4.3813014
• Log P: 4.3901114
• 摩尔折射率: 95.9454 cm^3
• 极化性: 34.523727 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4