3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 580563
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-25-12-14(11-24-25)4-9-18(27)26-10-2-3-16(13-26)19(28)15-5-7-17(8-6-15)20(21,22)23/h5-8,11-12,16H,2-4,9-10,13H2,1H3
• InChIKey: MTMDDIGOHBZNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9848347
• LogD (pH = 7.4): 2.9849367
• Log P: 2.984938
• 摩尔折射率: 110.5043 cm^3
• 极化性: 36.6942 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5