(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 713752
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1)C
• InChI: InChI=1S/C25H28N2O3/c1-17-9-18(2)23(15-28)19(3)22(17)14-27(13-21-5-4-8-26-11-21)12-20-6-7-24-25(10-20)30-16-29-24/h4-11,28H,12-16H2,1-3H3
• InChIKey: GHDPQCCREGZQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC传统名: (3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• 别名: (3-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.06644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.200247
• LogD (pH = 7.4): 3.9453092
• Log P: 4.542064
• 摩尔折射率: 119.3754 cm^3
• 极化性: 45.878864 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.08
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7