N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 448341
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: C(c1cnc(N2CC(NC3CCN(Cc4occc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NC1CCN(CC1)Cc1ccco1)(F)F
• InChI: InChI=1S/C21H27F3N4O/c22-21(23,24)16-5-6-20(25-13-16)28-9-1-3-18(14-28)26-17-7-10-27(11-8-17)15-19-4-2-12-29-19/h2,4-6,12-13,17-18,26H,1,3,7-11,14-15H2
• InChIKey: QKAUJUXFINJHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1942579
• LogD (pH = 7.4): 0.6181942
• Log P: 3.2486103
• 摩尔折射率: 107.0071 cm^3
• 极化性: 39.893475 Å^3
• 极化表面积: 44.54 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: 3.52
• LOG S: -4.63
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 5