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

• ChemBase编号: 365929
• 分子式: C20H19F6N3O
• 平均质量: 431.3747792
• 单一同位素质量: 431.14323156
• SMILES: C(c1cnc(N2CC(NC(=O)Cc3cc(C(F)(F)F)ccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F6N3O/c21-19(22,23)14-4-1-3-13(9-14)10-18(30)28-16-5-2-8-29(12-16)17-7-6-15(11-27-17)20(24,25)26/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,28,30)
• InChIKey: KDMJZUHFRIQDKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3475037
• LogD (pH = 7.4): 4.5325303
• Log P: 4.5355387
• 摩尔折射率: 99.9173 cm^3
• 极化性: 35.906155 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4