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

• ChemBase编号: 549698
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C22H29N3O4/c1-24(15-18-9-4-5-12-23-18)16-22(27)11-7-13-25(21(22)26)14-17-8-6-10-19(28-2)20(17)29-3/h4-6,8-10,12,27H,7,11,13-16H2,1-3H3
• InChIKey: AUZCZUUJBHWLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6146708
• LogD (pH = 7.4): 0.9927478
• Log P: 1.3095751
• 摩尔折射率: 110.7041 cm^3
• 极化性: 43.259136 Å^3
• 极化表面积: 75.13 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: 1
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8