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

• ChemBase编号: 485996
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCOc1cccnc1
• InChI: InChI=1S/C20H28N4O4/c25-18-5-2-10-23(18)11-3-12-24-15-16(6-7-19(24)26)20(27)22-9-13-28-17-4-1-8-21-14-17/h1,4,8,14,16H,2-3,5-7,9-13,15H2,(H,22,27)
• InChIKey: ZQTDQOUVDDGROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2263831
• LogD (pH = 7.4): -1.158064
• Log P: -1.1571004
• 摩尔折射率: 103.0067 cm^3
• 极化性: 39.953926 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.21
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9