1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 583680
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-17-9-6-8-16(18(17)26-2)14-22-13-7-10-20(24,19(22)23)15-21-11-4-3-5-12-21/h6,8-9,24H,3-5,7,10-15H2,1-2H3
• InChIKey: JVMVKWVPQNZUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7864301
• LogD (pH = 7.4): -0.42800936
• Log P: 1.5716686
• 摩尔折射率: 100.9126 cm^3
• 极化性: 39.364388 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6