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

• ChemBase编号: 331264
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(c1cc(C(=O)C2CN(Cc3n[nH]cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)14-5-1-3-12(9-14)16(24)13-4-2-8-23(10-13)11-15-6-7-21-22-15/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,21,22)
• InChIKey: PREAHGFGYBXXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8765672
• LogD (pH = 7.4): 3.0710416
• Log P: 3.1614041
• 摩尔折射率: 85.7846 cm^3
• 极化性: 31.52249 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: -3.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4