3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 490242
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(NC(=O)CCN2C(CCN3C(=O)CCC3)CCCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C17H26N4O2S/c22-15(19-17-18-8-13-24-17)7-12-20-9-2-1-4-14(20)6-11-21-10-3-5-16(21)23/h8,13-14H,1-7,9-12H2,(H,18,19,22)
• InChIKey: WJMRXTQANXQFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.773166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.903745
• LogD (pH = 7.4): -0.20009497
• Log P: 1.125145
• 摩尔折射率: 95.5943 cm^3
• 极化性: 36.407825 Å^3
• 极化表面积: 65.54 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: 1.87
• LOG S: -3.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7