3-(2-methyl-1H-imidazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 779096
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C20H22F3N3O2/c1-14-24-8-11-25(14)10-7-18(27)26-9-3-5-16(13-26)19(28)15-4-2-6-17(12-15)20(21,22)23/h2,4,6,8,11-12,16H,3,5,7,9-10,13H2,1H3
• InChIKey: QNIHUVWVHUTAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.2589
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4055578
• LogD (pH = 7.4): 2.1743135
• Log P: 2.4180279
• 摩尔折射率: 98.7685 cm^3
• 极化性: 36.704067 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: 2.97
• LOG S: -4.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5