1-[2-(2-oxopyrrolidin-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 393167
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1CCCC1=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H24N4O3S/c26-19-4-2-10-25(19)12-20(27)24-9-1-3-16(11-24)21(28)23-17-7-5-15(6-8-17)18-13-29-14-22-18/h5-8,13-14,16H,1-4,9-12H2,(H,23,28)
• InChIKey: FBFKSQLPMRGLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-oxo-1-pyrrolidinyl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.11758
• LogD (pH = 7.4): 1.1176469
• Log P: 1.117648
• 摩尔折射率: 111.3326 cm^3
• 极化性: 43.31713 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5