2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 839686
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc(ccc1O)C)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1)O
• InChI: InChI=1S/C21H21N3O3/c1-15-4-6-19(25)18(23-15)13-24(12-17-3-2-8-22-10-17)11-16-5-7-20-21(9-16)27-14-26-20/h2-10,25H,11-14H2,1H3
• InChIKey: NJZYPBREOXKLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.351282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2420592
• LogD (pH = 7.4): 2.3391445
• Log P: 2.283128
• 摩尔折射率: 101.3292 cm^3
• 极化性: 39.59354 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.86
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6