4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 864380
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(cc(CN(Cc2ncccc2)C(CO)CC)cc1C)C)OC(=O)C
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cc(C)c(c(c1)C)OC(=O)C)CO
• InChI: InChI=1S/C21H28N2O3/c1-5-20(14-24)23(13-19-8-6-7-9-22-19)12-18-10-15(2)21(16(3)11-18)26-17(4)25/h6-11,20,24H,5,12-14H2,1-4H3
• InChIKey: FVECVSSACAGASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[[1-(hydroxymethyl)propyl](pyridin-2-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.111844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3244731
• LogD (pH = 7.4): 2.9892986
• Log P: 3.3860142
• 摩尔折射率: 102.9841 cm^3
• 极化性: 40.170105 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -1.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9