N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 836504
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(C)cccc3)CC1)O)cc2)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N2O5/c1-19-4-2-3-5-20(19)17-31-12-10-29(33,11-13-31)22-6-8-24-21(14-22)15-27(36-24)28(32)30-23-7-9-25-26(16-23)35-18-34-25/h2-9,14-16,33H,10-13,17-18H2,1H3,(H,30,32)
• InChIKey: ITUIPCDCGHXSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-5-[4-hydroxy-1-(2-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.400538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.986972
• LogD (pH = 7.4): 2.5796757
• Log P: 4.188608
• 摩尔折射率: 137.8874 cm^3
• 极化性: 53.60447 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.53
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5