N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 609064
• 分子式: C20H25F3N4
• 平均质量: 378.4345096
• 单一同位素质量: 378.20313148
• SMILES: C(c1cnc(N2CCC(N(Cc3nc(cc(c3)C)C)C)CC2)cc1)(F)(F)F
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C20H25F3N4/c1-14-10-15(2)25-17(11-14)13-26(3)18-6-8-27(9-7-18)19-5-4-16(12-24-19)20(21,22)23/h4-5,10-12,18H,6-9,13H2,1-3H3
• InChIKey: LUUNLGFIUUBMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8015924
• LogD (pH = 7.4): 2.762124
• Log P: 3.5957935
• 摩尔折射率: 101.6342 cm^3
• 极化性: 37.456608 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 4.17
• LOG S: -3.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5