N-phenyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 508749
• 分子式: C19H19F3N2O
• 平均质量: 348.3621696
• 单一同位素质量: 348.1449479
• SMILES: C(=O)(N1CC(Nc2ccccc2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H19F3N2O/c20-19(21,22)17-11-5-4-10-16(17)18(25)24-12-6-9-15(13-24)23-14-7-2-1-3-8-14/h1-5,7-8,10-11,15,23H,6,9,12-13H2
• InChIKey: ZADQLGJWJYPMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-phenyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-phenyl-1-[2-(trifluoromethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8399782
• LogD (pH = 7.4): 3.8884952
• Log P: 3.8891501
• 摩尔折射率: 92.3975 cm^3
• 极化性: 33.381954 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3