3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 829325
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(c1ccc(C(=O)C2CN(Cc3c(nccc3)N)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-7-5-13(6-8-16)17(26)14-4-2-10-25(11-14)12-15-3-1-9-24-18(15)23/h1,3,5-9,14H,2,4,10-12H2,(H2,23,24)
• InChIKey: DHSKJKFOEJSTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

Provided by Chembridge

• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.49

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.454967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1900855
• LogD (pH = 7.4): 2.907402
• Log P: 3.3236074
• 摩尔折射率: 95.4764 cm^3
• 极化性: 34.909813 Å^3
• 极化表面积: 59.22 Å^2