1-(2,4-difluorobenzoyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 596656
• 分子式: C18H17F3N2O
• 平均质量: 334.3355896
• 单一同位素质量: 334.12929783
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F3N2O/c19-12-3-6-14(7-4-12)22-15-2-1-9-23(11-15)18(24)16-8-5-13(20)10-17(16)21/h3-8,10,15,22H,1-2,9,11H2
• InChIKey: GMWJYRZRKUHHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.380582
• LogD (pH = 7.4): 3.4386148
• Log P: 3.4394076
• 摩尔折射率: 87.073 cm^3
• 极化性: 31.470741 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: 3.84
• LOG S: -5.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3