1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 727176
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-31-23-12-10-18(15-22(23)29)17-28-14-6-5-9-21(28)25(30)27-19-11-13-24(26-16-19)32-20-7-3-2-4-8-20/h2-4,7-8,10-13,15-16,21,29H,5-6,9,14,17H2,1H3,(H,27,30)
• InChIKey: UZKGTIIREKVNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-(3-hydroxy-4-methoxybenzyl)-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.850556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3774498
• LogD (pH = 7.4): 4.2644067
• Log P: 4.305086
• 摩尔折射率: 123.6914 cm^3
• 极化性: 47.360176 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -4.14
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6