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

• ChemBase编号: 720121
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccc(c3)C)C)CC1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1)C
• InChI: InChI=1S/C28H34N2O5/c1-19-3-4-20(2)22(13-19)17-30-9-7-28(32,8-10-30)23-5-6-25-21(14-23)15-26(35-25)27(31)29-16-24-18-33-11-12-34-24/h3-6,13-15,24,32H,7-12,16-18H2,1-2H3,(H,29,31)
• InChIKey: JQDIOYBPZWIGBH-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-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,5-dimethylbenzyl)-4-hydroxy-4-piperidinyl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38160524
• LogD (pH = 7.4): 1.1749085
• Log P: 2.8555188
• 摩尔折射率: 135.3915 cm^3
• 极化性: 52.98952 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.46
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6