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

• ChemBase编号: 733879
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCCCN1C1CCN(CC1)C(=O)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-18(29)27-15-12-20(13-16-27)28-14-6-5-9-22(28)24(30)26-19-10-11-23(25-17-19)31-21-7-3-2-4-8-21/h2-4,7-8,10-11,17,20,22H,5-6,9,12-16H2,1H3,(H,26,30)
• InChIKey: LJYRHOWTJXDMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-acetylpiperidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-(1-acetylpiperidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1'-acetyl-N-(6-phenoxy-3-pyridinyl)-1,4'-bipiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34189364
• LogD (pH = 7.4): 1.9629186
• Log P: 2.2955499
• 摩尔折射率: 120.357 cm^3
• 极化性: 46.176846 Å^3
• 极化表面积: 74.77 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: 2.4
• LOG S: -3.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5