2,6-dihydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 616957
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(O)cccc1O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-20(19(24)18-16(22)8-5-9-17(18)23)12-14-10-11-21(13-14)15-6-3-2-4-7-15/h2-9,14,22-23H,10-13H2,1H3
• InChIKey: CJKZXVGOKMPBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 2,6-dihydroxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.026797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.786896
• LogD (pH = 7.4): 3.845051
• Log P: 3.9396226
• 摩尔折射率: 94.9594 cm^3
• 极化性: 35.428303 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.94
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4