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

• ChemBase编号: 655588
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCC(CC1)O
• InChI: InChI=1S/C20H30N2O5/c1-26-17-6-3-5-15(18(17)27-2)13-22-10-4-9-20(25,19(22)24)14-21-11-7-16(23)8-12-21/h3,5-6,16,23,25H,4,7-14H2,1-2H3
• InChIKey: RQSRDZTVWXDEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1088686
• LogD (pH = 7.4): -1.4722304
• Log P: 0.039362144
• 摩尔折射率: 102.4949 cm^3
• 极化性: 40.0042 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6