3-(2-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 426922
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CC(CNC(=O)CCc2c(O)cccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCc1ccccc1O
• InChI: InChI=1S/C15H22N2O2/c1-17-9-8-12(11-17)10-16-15(19)7-6-13-4-2-3-5-14(13)18/h2-5,12,18H,6-11H2,1H3,(H,16,19)
• InChIKey: OUOZLSTXXPKLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(2-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.539118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9702606
• LogD (pH = 7.4): -0.40329933
• Log P: 0.7766555
• 摩尔折射率: 76.2357 cm^3
• 极化性: 29.509846 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5