1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 820845
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-8-11-25(12-9-16)15-18-10-13-27-24-18)23-17-6-7-20(22-14-17)28-19-4-2-1-3-5-19/h1-7,10,13-14,16H,8-9,11-12,15H2,(H,23,26)
• InChIKey: BOSHXPOENAMYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,2-oxazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1724428
• LogD (pH = 7.4): 2.5798104
• Log P: 2.7451446
• 摩尔折射率: 106.5771 cm^3
• 极化性: 40.22684 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: 2.42
• LOG S: -3.7
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6