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

• ChemBase编号: 466957
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNC
• Canonical SMILES: CNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C16H24N2O4/c1-17-11-16(20)8-5-9-18(15(16)19)10-12-6-4-7-13(21-2)14(12)22-3/h4,6-7,17,20H,5,8-11H2,1-3H3
• InChIKey: NKAHWHZYSYKKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7823753
• LogD (pH = 7.4): -1.4847001
• Log P: 0.3382546
• 摩尔折射率: 83.4759 cm^3
• 极化性: 32.73653 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 0.01
• LOG S: -2.77
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6