1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 456207
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-2-25-12-15(10-23-25)18(27)24-8-4-6-14(11-24)17(26)13-5-3-7-16(9-13)19(20,21)22/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3
• InChIKey: CMEYTMOTCWEVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.254435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.916999
• LogD (pH = 7.4): 2.9170117
• Log P: 2.917012
• 摩尔折射率: 106.6005 cm^3
• 极化性: 34.682114 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.13
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3