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

• ChemBase编号: 606124
• 分子式: C19H28F2N4O
• 平均质量: 366.4486264
• 单一同位素质量: 366.22311798
• SMILES: N1(CC(C(=O)NCC(F)F)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: FC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)F
• InChI: InChI=1S/C19H28F2N4O/c20-18(21)12-23-19(26)16-2-1-9-25(14-16)17-5-10-24(11-6-17)13-15-3-7-22-8-4-15/h3-4,7-8,16-18H,1-2,5-6,9-14H2,(H,23,26)
• InChIKey: XWPQSJHTUZPFJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0518675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.836054
• LogD (pH = 7.4): -1.9086819
• Log P: 0.74036235
• 摩尔折射率: 97.4021 cm^3
• 极化性: 37.43564 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: 0.66
• LOG S: -1.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6