N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 656060
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(c1ccc(C(=O)NC2CN(Cc3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)15-8-6-14(7-9-15)18(26)24-17-5-3-11-25(13-17)12-16-4-1-2-10-23-16/h1-2,4,6-10,17H,3,5,11-13H2,(H,24,26)
• InChIKey: IEBUYQROTSKUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 93.1706 cm^3
• 极化性: 34.72019 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.828674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8503814
• LogD (pH = 7.4): 2.9315279
• Log P: 2.9978924

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.54