1-[(2,3-dimethoxyphenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 484449
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C18H28N2O4/c1-5-19(2)13-18(22)10-7-11-20(17(18)21)12-14-8-6-9-15(23-3)16(14)24-4/h6,8-9,22H,5,7,10-13H2,1-4H3
• InChIKey: SCOIFEOBCIZJCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2137241
• LogD (pH = 7.4): -0.72859204
• Log P: 1.0781105
• 摩尔折射率: 93.5192 cm^3
• 极化性: 36.41126 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7