1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 510473
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCC(CC1)OC)O
• Canonical SMILES: COC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O5/c1-26-17-8-12-22(13-9-17)15-21(25)10-5-11-23(20(21)24)14-16-6-4-7-18(27-2)19(16)28-3/h4,6-7,17,25H,5,8-15H2,1-3H3
• InChIKey: YVLHKNMALLNWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6202252
• LogD (pH = 7.4): -1.1522099
• Log P: 0.6824886
• 摩尔折射率: 107.2461 cm^3
• 极化性: 41.91143 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.13
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7