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

• ChemBase编号: 671932
• 分子式: C19H28F2N4O
• 平均质量: 366.4486264
• 单一同位素质量: 366.22311798
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(F)F)CC1
• Canonical SMILES: FC(CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)F
• InChI: InChI=1S/C19H28F2N4O/c20-18(21)14-24-10-6-17(7-11-24)25-9-3-4-15(13-25)19(26)23-12-16-5-1-2-8-22-16/h1-2,5,8,15,17-18H,3-4,6-7,9-14H2,(H,23,26)
• InChIKey: TZHFRHRQPHNXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.863422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5842772
• LogD (pH = 7.4): -1.7096256
• Log P: 0.91733545
• 摩尔折射率: 96.8799 cm^3
• 极化性: 37.43667 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6