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

• ChemBase编号: 602361
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(C1CN(Cc2nocc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(15-2-1-8-23(10-15)11-17-7-9-25-22-17)21-16-5-3-14(4-6-16)18-12-26-13-20-18/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,21,24)
• InChIKey: MFIHVKURVADSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95591694
• LogD (pH = 7.4): 2.4792156
• Log P: 2.7158484
• 摩尔折射率: 101.9983 cm^3
• 极化性: 39.505875 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5