N-[(5-ethylpyridin-2-yl)methyl]-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 365850
• 分子式: C18H31N3
• 平均质量: 289.45884
• 单一同位素质量: 289.25179801
• SMILES: N1C(CC(N(Cc2ncc(cc2)CC)C)CC1(C)C)(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H31N3/c1-7-14-8-9-15(19-12-14)13-21(6)16-10-17(2,3)20-18(4,5)11-16/h8-9,12,16,20H,7,10-11,13H2,1-6H3
• InChIKey: UJVITDUMTAHCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,2,6,6-pentamethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7995191
• LogD (pH = 7.4): -0.24413724
• Log P: 2.7744937
• 摩尔折射率: 89.8342 cm^3
• 极化性: 35.661377 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -2.21
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4