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

• ChemBase编号: 643278
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC(C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC(C)C
• InChI: InChI=1S/C18H28N2O4/c1-13(2)19-12-18(22)9-6-10-20(17(18)21)11-14-7-5-8-15(23-3)16(14)24-4/h5,7-8,13,19,22H,6,9-12H2,1-4H3
• InChIKey: GPEYNJCGXBAOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0422077
• LogD (pH = 7.4): -0.85855263
• Log P: 1.1116376
• 摩尔折射率: 92.6433 cm^3
• 极化性: 36.41126 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.41
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7