N-phenyl-1-(2,4,5-trifluorobenzoyl)piperidin-3-amine

• ChemBase编号: 448533
• 分子式: C18H17F3N2O
• 平均质量: 334.3355896
• 单一同位素质量: 334.12929783
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCCC(C1)Nc1ccccc1)F
• InChI: InChI=1S/C18H17F3N2O/c19-15-10-17(21)16(20)9-14(15)18(24)23-8-4-7-13(11-23)22-12-5-2-1-3-6-12/h1-3,5-6,9-10,13,22H,4,7-8,11H2
• InChIKey: DEMHMTLHARCEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-(2,4,5-trifluorobenzoyl)piperidin-3-amine
• IUPAC传统名: N-phenyl-1-(2,4,5-trifluorobenzoyl)piperidin-3-amine
• 别名: N-phenyl-1-(2,4,5-trifluorobenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3902357
• LogD (pH = 7.4): 3.4387524
• Log P: 3.4394076
• 摩尔折射率: 87.073 cm^3
• 极化性: 31.46877 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3