1-(1,3-oxazole-5-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 460023
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: N1(C(=O)c2ocnc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnco1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H18N4O3S/c24-18(22-15-5-3-13(4-6-15)16-10-27-12-21-16)14-2-1-7-23(9-14)19(25)17-8-20-11-26-17/h3-6,8,10-12,14H,1-2,7,9H2,(H,22,24)
• InChIKey: BHTDDYJQIXFKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.646641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4882511
• LogD (pH = 7.4): 1.4883181
• Log P: 1.4883193
• 摩尔折射率: 101.9945 cm^3
• 极化性: 39.00967 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4