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

• ChemBase编号: 744929
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(Cc2c(O)cccc2OC)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: COc1cccc(c1CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1)O
• InChI: InChI=1S/C25H27N3O4/c1-31-23-12-7-11-22(29)20(23)17-28-15-6-5-10-21(28)25(30)27-18-13-14-24(26-16-18)32-19-8-3-2-4-9-19/h2-4,7-9,11-14,16,21,29H,5-6,10,15,17H2,1H3,(H,27,30)
• InChIKey: QCTZALXUMBFNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.733245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5394087
• LogD (pH = 7.4): 4.033087
• Log P: 4.137528
• 摩尔折射率: 123.6914 cm^3
• 极化性: 47.35915 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: 4.93
• LOG S: -4.36
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6