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

• ChemBase编号: 613483
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC(F)F)CC1
• Canonical SMILES: FC(CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)F
• InChI: InChI=1S/C21H31F2N3O/c22-20(23)16-25-13-9-19(10-14-25)26-12-4-7-18(15-26)21(27)24-11-8-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2,(H,24,27)
• InChIKey: DGEAYEMAPSIMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1492839
• LogD (pH = 7.4): -0.32004878
• Log P: 2.3421972
• 摩尔折射率: 104.314 cm^3
• 极化性: 40.143238 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7