1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 712638
• 分子式: C19H19F3N2O
• 平均质量: 348.3621696
• 单一同位素质量: 348.1449479
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O/c20-19(21,22)15-7-5-6-14(12-15)13-18(25)24-11-4-2-9-17(24)16-8-1-3-10-23-16/h1,3,5-8,10,12,17H,2,4,9,11,13H2
• InChIKey: AVXUPEMFRQXUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-(1-{[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7655737
• LogD (pH = 7.4): 3.7796643
• Log P: 3.7798471
• 摩尔折射率: 88.7757 cm^3
• 极化性: 33.394814 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4