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

• ChemBase编号: 716116
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCOCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCOCC1
• InChI: InChI=1S/C20H30N2O5/c1-25-17-6-3-5-15(18(17)26-2)13-22-10-4-9-20(24,19(22)23)14-21-16-7-11-27-12-8-16/h3,5-6,16,21,24H,4,7-14H2,1-2H3
• InChIKey: JFNFIMFJNGEOSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8612595
• LogD (pH = 7.4): -1.7069283
• Log P: 0.2994407
• 摩尔折射率: 101.9514 cm^3
• 极化性: 40.075085 Å^3
• 极化表面积: 80.26 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: 2
• Log P: 0.17
• LOG S: -3.41
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7