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

• ChemBase编号: 413267
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccccn1
• InChI: InChI=1S/C19H26N4O3/c24-17-6-3-10-22(17)11-4-12-23-14-15(7-8-18(23)25)19(26)21-13-16-5-1-2-9-20-16/h1-2,5,9,15H,3-4,6-8,10-14H2,(H,21,26)
• InChIKey: KRBSYCFJQGUGBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0131875
• LogD (pH = 7.4): -0.99543655
• Log P: -0.995205
• 摩尔折射率: 96.5449 cm^3
• 极化性: 37.40934 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -0.77
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7