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

• ChemBase编号: 323198
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H24N4O2S/c28-22(11-10-19-5-1-2-12-24-19)27-13-3-4-18(14-27)23(29)26-20-8-6-17(7-9-20)21-15-30-16-25-21/h1-2,5-9,12,15-16,18H,3-4,10-11,13-14H2,(H,26,29)
• InChIKey: NJYUBXAIWQAXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(pyridin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-pyridinyl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6611767
• LogD (pH = 7.4): 2.706788
• Log P: 2.7074044
• 摩尔折射率: 117.4793 cm^3
• 极化性: 45.990288 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6