3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 566336
• 分子式: C16H17F3N4OS
• 平均质量: 370.3925896
• 单一同位素质量: 370.10751684
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)25-13-5-1-4-12(9-13)21-15(24)23-8-2-3-11(10-23)14-6-7-20-22-14/h1,4-7,9,11H,2-3,8,10H2,(H,20,22)(H,21,24)
• InChIKey: NPEKSJDTABZTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• 别名: 3-(1H-pyrazol-3-yl)-N-{3-[(trifluoromethyl)thio]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1545653
• LogD (pH = 7.4): 4.1546507
• Log P: 4.1546526
• 摩尔折射率: 92.2977 cm^3
• 极化性: 33.591507 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4