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

• ChemBase编号: 833376
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccncc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-23(21-8-4-5-15-27(21)17-18-11-13-24-14-12-18)26-19-9-10-22(25-16-19)29-20-6-2-1-3-7-20/h1-3,6-7,9-14,16,21H,4-5,8,15,17H2,(H,26,28)
• InChIKey: LORXXYLWKVJZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2453625
• LogD (pH = 7.4): 3.4548354
• Log P: 3.54865
• 摩尔折射率: 113.0904 cm^3
• 极化性: 43.341167 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: -3.9
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6