N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide

• ChemBase编号: 584000
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H35N3O3/c1-4-23-24(12-10-20(2)27-23)32-19-26(31)29-16-14-21(15-17-29)11-13-25(30)28(3)18-22-8-6-5-7-9-22/h5-10,12,21H,4,11,13-19H2,1-3H3
• InChIKey: ILACUYUUUGGXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide
• 别名: N-benzyl-3-(1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-piperidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.583456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1357841
• LogD (pH = 7.4): 2.7333562
• Log P: 2.7507346
• 摩尔折射率: 125.6606 cm^3
• 极化性: 48.856995 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8