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

• ChemBase编号: 694872
• 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(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H28N2O4/c1-4-10-19-13-18(22)9-6-11-20(17(18)21)12-14-7-5-8-15(23-2)16(14)24-3/h5,7-8,19,22H,4,6,9-13H2,1-3H3
• InChIKey: QSJUCAJTNOFQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9507954
• LogD (pH = 7.4): -0.83256114
• Log P: 1.217585
• 摩尔折射率: 92.7485 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.57
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8