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

• ChemBase编号: 643531
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCn1cccn1
• InChI: InChI=1S/C18H27N5O3/c24-16-4-1-9-21(16)10-3-11-22-14-15(5-6-17(22)25)18(26)19-8-13-23-12-2-7-20-23/h2,7,12,15H,1,3-6,8-11,13-14H2,(H,19,26)
• InChIKey: CPTLBZRJHYIUIX-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-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3540295
• LogD (pH = 7.4): -1.3538983
• Log P: -1.3538966
• 摩尔折射率: 107.6038 cm^3
• 极化性: 36.989353 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.06
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8