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

• ChemBase编号: 726881
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-27-19-11-6-10-18(20(19)28-2)15-24-13-7-12-22(26,21(24)25)16-23-14-17-8-4-3-5-9-17/h3-6,8-11,23,26H,7,12-16H2,1-2H3
• InChIKey: ANWKZNLXTMYZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8687236
• LogD (pH = 7.4): 0.72504026
• Log P: 2.0627277
• 摩尔折射率: 108.0885 cm^3
• 极化性: 42.311184 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8