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

• ChemBase编号: 369878
• 分子式: C26H25ClN2O4
• 平均质量: 464.9407
• 单一同位素质量: 464.15028497
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C26H25ClN2O4/c1-17-2-8-22(32-17)16-29-12-10-26(31,11-13-29)19-3-9-23-18(14-19)15-24(33-23)25(30)28-21-6-4-20(27)5-7-21/h2-9,14-15,31H,10-13,16H2,1H3,(H,28,30)
• InChIKey: XGEBHGRUCIXQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.625144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.216089
• LogD (pH = 7.4): 2.9887848
• Log P: 3.915806
• 摩尔折射率: 129.4247 cm^3
• 极化性: 49.864933 Å^3
• 极化表面积: 78.85 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: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.67
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5