N-(6-phenoxypyridin-3-yl)-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 858721
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccnc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-23(21-10-4-5-14-27(21)17-18-7-6-13-24-15-18)26-19-11-12-22(25-16-19)29-20-8-2-1-3-9-20/h1-3,6-9,11-13,15-16,21H,4-5,10,14,17H2,(H,26,28)
• InChIKey: MNBHDQAEJQRTOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3367364
• LogD (pH = 7.4): 3.471871
• Log P: 3.54865
• 摩尔折射率: 113.0904 cm^3
• 极化性: 43.341423 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: 4.06
• LOG S: -3.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6