(2E)-3-(pyridin-4-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide

• ChemBase编号: 651218
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)/C=C/c3ccncc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)/C=C/c1ccncc1
• InChI: InChI=1S/C19H19F3N4O/c20-19(21,22)15-4-5-17(24-12-15)26-11-1-2-16(13-26)25-18(27)6-3-14-7-9-23-10-8-14/h3-10,12,16H,1-2,11,13H2,(H,25,27)/b6-3+
• InChIKey: VENBGJWEEPCDAD-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(pyridin-4-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide
• IUPAC传统名: (2E)-3-(pyridin-4-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide
• 别名: (2E)-3-(4-pyridinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acrylamide

理论计算性质

JChem

• Acid pKa: 13.724275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6468368
• LogD (pH = 7.4): 2.9601173
• Log P: 2.96511
• 摩尔折射率: 97.481 cm^3
• 极化性: 35.363594 Å^3
• 极化表面积: 58.12 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: 3.2
• LOG S: -6.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4