5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 776770
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(OC)ccc3)CC1)O)cc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H30N2O5/c1-34-24-9-7-23(8-10-24)30-28(32)27-18-21-17-22(6-11-26(21)36-27)29(33)12-14-31(15-13-29)19-20-4-3-5-25(16-20)35-2/h3-11,16-18,33H,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: JKZYPVXEWGPYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.784755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9636962
• LogD (pH = 7.4): 2.7308433
• Log P: 3.736611
• 摩尔折射率: 140.0057 cm^3
• 极化性: 54.414337 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.52
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5