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

• ChemBase编号: 327648
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccc(c3)C)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C28H34N2O4/c1-19-5-6-20(2)22(14-19)18-30-11-9-28(32,10-12-30)23-7-8-25-21(15-23)16-26(34-25)27(31)29-17-24-4-3-13-33-24/h5-8,14-16,24,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)
• InChIKey: LQLFUQJEGUEFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24269262
• LogD (pH = 7.4): 1.7992063
• Log P: 3.4798167
• 摩尔折射率: 133.858 cm^3
• 极化性: 52.30237 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 3.8
• LOG S: -6.18
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6