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

• ChemBase编号: 561345
• 分子式: C21H31F2N3O
• 平均质量: 379.4871464
• 单一同位素质量: 379.24351907
• SMILES: N1(CC(C(=O)NCC(F)F)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: FC(CNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)F
• InChI: InChI=1S/C21H31F2N3O/c22-20(23)15-24-21(27)18-7-4-11-26(16-18)19-9-13-25(14-10-19)12-8-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2,(H,24,27)
• InChIKey: KFCKSYRXFKXRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.056173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.076498
• LogD (pH = 7.4): -0.71058035
• Log P: 2.2378283
• 摩尔折射率: 104.314 cm^3
• 极化性: 40.068764 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: 2.67
• LOG S: -4.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7