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

• ChemBase编号: 675932
• 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)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O5/c1-27-18-6-3-5-17(19(18)28-2)13-23-10-4-9-21(26,20(23)25)15-22-11-7-16(14-24)8-12-22/h3,5-6,16,24,26H,4,7-15H2,1-2H3
• InChIKey: DWMATQJNAUVYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.774078
• LogD (pH = 7.4): -1.2632736
• Log P: 0.4999629
• 摩尔折射率: 107.3129 cm^3
• 极化性: 41.84032 Å^3
• 极化表面积: 82.47 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: 2
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7