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

• ChemBase编号: 777643
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCNCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCNCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-17-6-3-5-15(18(17)27-2)13-23-12-4-9-20(25,19(23)24)14-22-16-7-10-21-11-8-16/h3,5-6,16,21-22,25H,4,7-14H2,1-2H3
• InChIKey: WMBTXYUVTGUXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46283
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3728657
• LogD (pH = 7.4): -3.2166202
• Log P: -0.017987195
• 摩尔折射率: 103.6323 cm^3
• 极化性: 40.892975 Å^3
• 极化表面积: 83.06 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: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 7