6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 473846
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c28-20-8-4-11-26(20)12-5-13-27-15-18(9-10-21(27)29)22(30)24-14-19-16-31-23(25-19)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,24,30)
• InChIKey: WALFZGOLAOBFFJ-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-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.996554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9059211
• LogD (pH = 7.4): 0.906029
• Log P: 0.9060305
• 摩尔折射率: 129.0118 cm^3
• 极化性: 46.34606 Å^3
• 极化表面积: 82.61 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: 1.2
• LOG S: -3.06
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8