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

• ChemBase编号: 844124
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)CCn1cccn1
• InChI: InChI=1S/C20H31N5O3/c1-2-22(14-15-25-13-4-9-21-25)20(28)17-7-8-19(27)24(16-17)12-5-11-23-10-3-6-18(23)26/h4,9,13,17H,2-3,5-8,10-12,14-16H2,1H3
• InChIKey: SWJVMGJNGPPSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77354574
• LogD (pH = 7.4): -0.7734143
• Log P: -0.77341264
• 摩尔折射率: 117.2491 cm^3
• 极化性: 40.655018 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.43
• LOG S: -0.51
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 8