1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 452059
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H24F3N3O/c1-13(2)18-10-17(24-25-18)12-26-9-3-4-15(11-26)19(27)14-5-7-16(8-6-14)20(21,22)23/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,24,25)
• InChIKey: VUXPHQNOIHNVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.182413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9951553
• LogD (pH = 7.4): 4.164199
• Log P: 4.248461
• 摩尔折射率: 99.9299 cm^3
• 极化性: 36.918434 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.01
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4