5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 699409
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)C)C)CC1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C27H34N2O3/c1-18(2)16-28-26(30)25-15-22-14-23(7-8-24(22)32-25)27(31)9-11-29(12-10-27)17-21-6-5-19(3)13-20(21)4/h5-8,13-15,18,31H,9-12,16-17H2,1-4H3,(H,28,30)
• InChIKey: FUIQOQQLSLETKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,4-dimethylbenzyl)-4-hydroxy-4-piperidinyl]-N-isobutyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1160431
• LogD (pH = 7.4): 2.7197878
• Log P: 4.305531
• 摩尔折射率: 129.3475 cm^3
• 极化性: 50.51539 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.4
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5