5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 502803
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CC=CCC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C28H32N2O4/c1-33-25-10-6-5-9-23(25)29-27(31)26-18-21-17-22(11-12-24(21)34-26)28(32)13-15-30(16-14-28)19-20-7-3-2-4-8-20/h2-3,5-6,9-12,17-18,20,32H,4,7-8,13-16,19H2,1H3,(H,29,31)
• InChIKey: DXECVQJYTBWEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.463665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49503797
• LogD (pH = 7.4): 1.6178787
• Log P: 3.7764628
• 摩尔折射率: 135.7915 cm^3
• 极化性: 52.393044 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: 3.7
• LOG S: -5.88
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5