N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 861403
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(Cc2nc(c(nc2C)C)C)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nc(C)c(nc1C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-17-18(2)28-22(19(3)27-17)16-30-14-8-7-11-23(30)25(31)29-20-12-13-24(26-15-20)32-21-9-5-4-6-10-21/h4-6,9-10,12-13,15,23H,7-8,11,14,16H2,1-3H3,(H,29,31)
• InChIKey: PDFYETBLIMTRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-[(trimethylpyrazin-2-yl)methyl]piperidine-2-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3614855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3489923
• LogD (pH = 7.4): 2.7964537
• Log P: 2.80656
• 摩尔折射率: 124.1858 cm^3
• 极化性: 47.740715 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.07
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6