[(5-ethylpyridin-2-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 527667
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O/c1-3-18-10-11-21(24-14-18)17-25(15-19-7-6-12-23-13-19)16-20-8-4-5-9-22(20)26-2/h4-14H,3,15-17H2,1-2H3
• InChIKey: SDDMEKUEVKMRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.173072
• LogD (pH = 7.4): 3.7921207
• Log P: 3.8100348
• 摩尔折射率: 105.0953 cm^3
• 极化性: 40.922367 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8