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

• ChemBase编号: 504159
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-7-11-25(12-8-16)15-18-9-13-27-24-18)23-17-3-5-19(6-4-17)28-20-2-1-10-22-14-20/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,23,26)
• InChIKey: POQBRTUFQBAIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50219023
• LogD (pH = 7.4): 1.9751105
• Log P: 2.1506872
• 摩尔折射率: 106.2636 cm^3
• 极化性: 40.222404 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6