4-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 769239
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(CN(C2Cc3c(C2)cccc3)C)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN(C1Cc2c(C1)cccc2)C)O)C
• InChI: InChI=1S/C18H22N2O2/c1-12-18(22)17(15(11-21)9-19-12)10-20(2)16-7-13-5-3-4-6-14(13)8-16/h3-6,9,16,21-22H,7-8,10-11H2,1-2H3
• InChIKey: RYXDULIDIJIYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3584223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83245176
• LogD (pH = 7.4): 0.6932763
• Log P: 0.9358692
• 摩尔折射率: 88.1795 cm^3
• 极化性: 33.696835 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4