1-[(2,3-dimethoxyphenyl)methyl]-3-[(4,4-dimethylpiperidin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 449363
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCC(CC1)(C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCC(CC1)(C)C
• InChI: InChI=1S/C22H34N2O4/c1-21(2)10-13-23(14-11-21)16-22(26)9-6-12-24(20(22)25)15-17-7-5-8-18(27-3)19(17)28-4/h5,7-8,26H,6,9-16H2,1-4H3
• InChIKey: DJHSRIHXJQEWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4,4-dimethylpiperidin-1-yl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[(4,4-dimethylpiperidin-1-yl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-[(4,4-dimethylpiperidin-1-yl)methyl]-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.456694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2731572
• LogD (pH = 7.4): -0.1746194
• Log P: 2.1587348
• 摩尔折射率: 109.9363 cm^3
• 极化性: 43.042988 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: 3.09
• LOG S: -4.69
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6