1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 620475
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O4/c1-21-10-12-22(13-11-21)15-20(25)8-5-9-23(19(20)24)14-16-6-4-7-17(26-2)18(16)27-3/h4,6-7,25H,5,8-15H2,1-3H3
• InChIKey: CSUAIORJGNQWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3157394
• LogD (pH = 7.4): -0.5654869
• Log P: 0.56842214
• 摩尔折射率: 104.8207 cm^3
• 极化性: 40.892975 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.37
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6