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

• ChemBase编号: 551636
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: N1(C(=O)/C=C/c2ccncc2)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/c1ccncc1
• InChI: InChI=1S/C21H19F3N2O2/c22-21(23,24)18-5-1-3-16(13-18)20(28)17-4-2-12-26(14-17)19(27)7-6-15-8-10-25-11-9-15/h1,3,5-11,13,17H,2,4,12,14H2/b7-6+
• InChIKey: DPOVCBBWZFFLPG-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2899404
• LogD (pH = 7.4): 3.4179468
• Log P: 3.419929
• 摩尔折射率: 100.5373 cm^3
• 极化性: 36.9842 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 3.49
• LOG S: -5.26
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4