methyl 2-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 575401
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)N(CC(=O)OC)CC1)O
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O5/c1-29-19(26)15-24-13-12-22(14-18(24)25)16-21(28)9-5-10-23(20(21)27)11-8-17-6-3-2-4-7-17/h2-4,6-7,28H,5,8-16H2,1H3
• InChIKey: JSHOGRJYELXXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl (4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-2-oxopiperazin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 12.441657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0893028
• LogD (pH = 7.4): -0.1490562
• Log P: -0.10394847
• 摩尔折射率: 107.1841 cm^3
• 极化性: 41.865818 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.44
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8