3-(aminomethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 359171
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CN
• Canonical SMILES: COc1c(CN2CCCC(C2=O)(O)CN)cccc1OC
• InChI: InChI=1S/C15H22N2O4/c1-20-12-6-3-5-11(13(12)21-2)9-17-8-4-7-15(19,10-16)14(17)18/h3,5-6,19H,4,7-10,16H2,1-2H3
• InChIKey: MCDIVWFCTYCSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-(aminomethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(aminomethyl)-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.458492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8276658
• LogD (pH = 7.4): -1.2544814
• Log P: -0.09432578
• 摩尔折射率: 78.7013 cm^3
• 极化性: 30.900637 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.47
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5