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

• ChemBase编号: 669815
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)Cc3cnccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccnc1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)14-5-6-16(23-11-14)25-8-2-4-15(12-25)24-17(26)9-13-3-1-7-22-10-13/h1,3,5-7,10-11,15H,2,4,8-9,12H2,(H,24,26)
• InChIKey: MBGWATOXXJZHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.608556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1709406
• LogD (pH = 7.4): 2.435865
• Log P: 2.440018
• 摩尔折射率: 91.7867 cm^3
• 极化性: 33.725266 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: 2.29
• LOG S: -5.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4