N-(6-phenoxypyridin-3-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 728234
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncccn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(16-9-13-26(14-10-16)21-22-11-4-12-23-21)25-17-7-8-19(24-15-17)28-18-5-2-1-3-6-18/h1-8,11-12,15-16H,9-10,13-14H2,(H,25,27)
• InChIKey: MRTUSSNOZACRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-(6-phenoxypyridin-3-yl)-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.218784
• LogD (pH = 7.4): 3.2210202
• Log P: 3.2210503
• 摩尔折射率: 108.1535 cm^3
• 极化性: 40.22514 Å^3
• 极化表面积: 80.24 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: 3.32
• LOG S: -4.77
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5