5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 616832
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)NCC1COCCO1
• InChI: InChI=1S/C26H36N2O5/c29-25(27-16-22-18-31-12-13-32-22)24-15-20-14-21(6-7-23(20)33-24)26(30)8-10-28(11-9-26)17-19-4-2-1-3-5-19/h6-7,14-15,19,22,30H,1-5,8-13,16-18H2,(H,27,29)
• InChIKey: CAEQPOJGQJTZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(cyclohexylmethyl)-4-hydroxy-4-piperidinyl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2030233
• LogD (pH = 7.4): -0.053450797
• Log P: 2.218486
• 摩尔折射率: 126.4415 cm^3
• 极化性: 50.191948 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: 2.63
• LOG S: -5.1
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6