1-(3,5-dimethylphenyl)-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 682119
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(=O)N(c2cc(cc(c2)C)C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H31N3O4/c1-16-11-17(2)13-18(12-16)24-8-7-22(14-19(24)25)15-21(27)5-4-6-23(20(21)26)9-10-28-3/h11-13,27H,4-10,14-15H2,1-3H3
• InChIKey: BBDICBKKXCYWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.441082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.034168813
• LogD (pH = 7.4): 0.8574257
• Log P: 0.89686555
• 摩尔折射率: 107.8663 cm^3
• 极化性: 41.601 Å^3
• 极化表面积: 73.32 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: 1.61
• LOG S: -3.41
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6