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

• ChemBase编号: 625479
• 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)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-31-22-12-7-8-18(24(22)29)17-28-15-6-5-11-21(28)25(30)27-19-13-14-23(26-16-19)32-20-9-3-2-4-10-20/h2-4,7-10,12-14,16,21,29H,5-6,11,15,17H2,1H3,(H,27,30)
• InChIKey: DAGAVIDSVGJBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3877769
• LogD (pH = 7.4): 3.9809263
• Log P: 4.16908
• 摩尔折射率: 123.6914 cm^3
• 极化性: 47.360413 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: 4.68
• LOG S: -4.22
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6