N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 823012
• 分子式: C22H33F2N3O
• 平均质量: 393.5137264
• 单一同位素质量: 393.25916913
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(F)F)CC1
• Canonical SMILES: FC(CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)F
• InChI: InChI=1S/C22H33F2N3O/c23-21(24)17-25-22(28)19-8-15-27(16-9-19)20-10-13-26(14-11-20)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,19-21H,4,7-17H2,(H,25,28)
• InChIKey: UPETYNSBIMQPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2,2-difluoroethyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0174675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8597867
• LogD (pH = 7.4): -0.3418997
• Log P: 2.6308584
• 摩尔折射率: 109.069 cm^3
• 极化性: 41.905834 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7