1-[2-(2-oxopyrrolidin-1-yl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 732409
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1CCCC1=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H26N4O4/c28-21-10-5-13-27(21)16-22(29)26-12-4-6-17(15-26)23(30)25-19-8-1-2-9-20(19)31-18-7-3-11-24-14-18/h1-3,7-9,11,14,17H,4-6,10,12-13,15-16H2,(H,25,30)
• InChIKey: UGKIDGNRERMYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6619099
• LogD (pH = 7.4): 0.7077628
• Log P: 0.70839435
• 摩尔折射率: 115.4439 cm^3
• 极化性: 44.041195 Å^3
• 极化表面积: 91.84 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: 1.45
• LOG S: -2.83
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6