N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 421063
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H34N2O5/c32-28(30-17-21-6-8-25-26(14-21)35-19-34-25)27-16-22-15-23(7-9-24(22)36-27)29(33)10-12-31(13-11-29)18-20-4-2-1-3-5-20/h6-9,14-16,20,33H,1-5,10-13,17-19H2,(H,30,32)
• InChIKey: UTOKGPBESPRLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohexylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35039353
• LogD (pH = 7.4): 1.4999721
• Log P: 3.7719016
• 摩尔折射率: 137.0328 cm^3
• 极化性: 54.222134 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: 4.44
• LOG S: -6.19
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6