(2E)-3-(1H-imidazol-4-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 702764
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)15-5-1-3-13(9-15)18(27)14-4-2-8-25(11-14)17(26)7-6-16-10-23-12-24-16/h1,3,5-7,9-10,12,14H,2,4,8,11H2,(H,23,24)/b7-6+
• InChIKey: CCTTVENJXKLYGM-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1H-imidazol-4-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(1H-imidazol-4-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}prop-2-en-1-one
• 别名: {1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.644662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1865084
• LogD (pH = 7.4): 2.7335227
• Log P: 2.7527926
• 摩尔折射率: 95.2019 cm^3
• 极化性: 34.775887 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.25
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4