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

• ChemBase编号: 362093
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)16-6-4-14(5-7-16)18(27)15-3-1-10-24(13-15)17(26)8-12-25-11-2-9-23-25/h2,4-7,9,11,15H,1,3,8,10,12-13H2
• InChIKey: MRYFYEBUSKCWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6174822
• LogD (pH = 7.4): 2.6176155
• Log P: 2.6176171
• 摩尔折射率: 105.3797 cm^3
• 极化性: 34.95149 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: 3.11
• LOG S: -4.31
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5