1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 730171
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC1CCOCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC1CCOCC1
• InChI: InChI=1S/C21H32N2O5/c1-26-18-6-3-5-17(19(18)27-2)14-23-10-4-9-21(25,20(23)24)15-22-13-16-7-11-28-12-8-16/h3,5-6,16,22,25H,4,7-15H2,1-2H3
• InChIKey: MACJKBHOZDTYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.464246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4388626
• LogD (pH = 7.4): -1.5157914
• Log P: 0.7600415
• 摩尔折射率: 106.7694 cm^3
• 极化性: 41.91143 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.45
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8