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

• ChemBase编号: 392795
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-18-6-5-7-21(26-18)17-28-14-12-19(13-15-28)24(29)27-20-10-11-23(25-16-20)30-22-8-3-2-4-9-22/h2-11,16,19H,12-15,17H2,1H3,(H,27,29)
• InChIKey: OPPUXCXFNFFKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2286267
• LogD (pH = 7.4): 2.895016
• Log P: 3.294297
• 摩尔折射率: 117.5697 cm^3
• 极化性: 45.10844 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6