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

• ChemBase编号: 587081
• 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(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H32N2O5/c1-27-18-6-3-5-15(19(18)28-2)13-23-12-4-11-21(26,20(23)25)14-22-16-7-9-17(24)10-8-16/h3,5-6,16-17,22,24,26H,4,7-14H2,1-2H3/t16-,17-,21?
• InChIKey: JPEJFIJALAGFHH-UYJZDEDHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(trans-4-hydroxycyclohexyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455663
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4045475
• LogD (pH = 7.4): -1.2271347
• Log P: 0.7508066
• 摩尔折射率: 106.1596 cm^3
• 极化性: 41.84032 Å^3
• 极化表面积: 91.26 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: 3
• Log P: 0.36
• LOG S: -2.37
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 7