5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 635710
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)14-6-2-1-5-13(14)8-7-12-4-3-9-24(11-12)17(26)15-10-16(25)23-22-15/h1-2,5-6,10,12H,3-4,7-9,11H2,(H2,22,23,25)
• InChIKey: GZYUYYQNDUILKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,2-dihydropyrazol-3-one
• 别名: 5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9285374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9898444
• LogD (pH = 7.4): 1.3752694
• Log P: 2.5773354
• 摩尔折射率: 102.4468 cm^3
• 极化性: 33.505264 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5