2-methoxy-6-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)phenol

• ChemBase编号: 665393
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(CN(C(c2cnccc2)CC)C)c(c(OC)ccc1)O
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cccc(c1O)OC)C
• InChI: InChI=1S/C17H22N2O2/c1-4-15(13-8-6-10-18-11-13)19(2)12-14-7-5-9-16(21-3)17(14)20/h5-11,15,20H,4,12H2,1-3H3
• InChIKey: CVGXATSWPYBJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)phenol
• 别名: 2-methoxy-6-{[methyl(1-pyridin-3-ylpropyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.491874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18630849
• LogD (pH = 7.4): 1.4758835
• Log P: 2.4022906
• 摩尔折射率: 84.4433 cm^3
• 极化性: 32.880764 Å^3
• 极化表面积: 45.59 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: 2.22
• LOG S: -0.87
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6