1-(1H-pyrazol-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 669580
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(c1ccc(C(=O)C2CN(Cc3n[nH]cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)14-5-3-12(4-6-14)16(24)13-2-1-9-23(10-13)11-15-7-8-21-22-15/h3-8,13H,1-2,9-11H2,(H,21,22)
• InChIKey: FDXMSIDIEKEAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazol-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1H-pyrazol-3-ylmethyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.1886015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.85364
• LogD (pH = 7.4): 3.0663738
• Log P: 3.1614041
• 摩尔折射率: 85.7846 cm^3
• 极化性: 31.522346 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4