6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 824847
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncncc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccncn1
• InChI: InChI=1S/C18H25N5O3/c24-16-3-1-8-22(16)9-2-10-23-12-14(4-5-17(23)25)18(26)20-11-15-6-7-19-13-21-15/h6-7,13-14H,1-5,8-12H2,(H,20,26)
• InChIKey: FCCDOVRFLXEVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.744935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7010661
• LogD (pH = 7.4): -1.7010434
• Log P: -1.7010429
• 摩尔折射率: 95.3661 cm^3
• 极化性: 36.54943 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.18
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7