N-(6-phenoxypyridin-3-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 541537
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccnc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-23(19-10-13-27(14-11-19)17-18-5-4-12-24-15-18)26-20-8-9-22(25-16-20)29-21-6-2-1-3-7-21/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,26,28)
• InChIKey: XOCCEEVPGIINMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.89035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3960693
• LogD (pH = 7.4): 2.169594
• Log P: 3.081455
• 摩尔折射率: 113.5004 cm^3
• 极化性: 43.341534 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6