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

• ChemBase编号: 602820
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4ncsc4)ccc3)CC2)ocnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnco1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H18N4O3S/c24-18(22-15-3-1-2-14(8-15)16-10-27-12-21-16)13-4-6-23(7-5-13)19(25)17-9-20-11-26-17/h1-3,8-13H,4-7H2,(H,22,24)
• InChIKey: NGYBJXIPGOAHGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3323445
• LogD (pH = 7.4): 1.3324107
• Log P: 1.3324118
• 摩尔折射率: 102.1485 cm^3
• 极化性: 39.011208 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: 0.61
• LOG S: -2.51
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4