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

• ChemBase编号: 578614
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1cnc(N2CC(NCc3cocc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1cocc1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)13-3-4-15(21-9-13)22-6-1-2-14(10-22)20-8-12-5-7-23-11-12/h3-5,7,9,11,14,20H,1-2,6,8,10H2
• InChIKey: ZSEWIKJBIROEFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34923208
• LogD (pH = 7.4): 1.9327943
• Log P: 3.301803
• 摩尔折射率: 81.6785 cm^3
• 极化性: 29.958551 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4