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

• ChemBase编号: 825516
• 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/c3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)/C=C/c1ccccn1
• InChI: InChI=1S/C19H19F3N4O/c20-19(21,22)14-6-8-17(24-12-14)26-11-3-5-16(13-26)25-18(27)9-7-15-4-1-2-10-23-15/h1-2,4,6-10,12,16H,3,5,11,13H2,(H,25,27)/b9-7+
• InChIKey: USLWOFACNAMKRT-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.2
• LOG S: -6.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.972987
• LogD (pH = 7.4): 3.1952674
• Log P: 3.1987712
• 摩尔折射率: 97.0339 cm^3
• 极化性: 35.366886 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
• Acid pKa: 13.7374525
• 质子受体: 4
• 质子供体: 1