N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 739964
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O4/c1-18-26(19-7-4-3-5-8-19)22-14-24(35-2)20(13-25(22)36-18)15-31-11-6-9-21(16-31)32-17-23(29-30-32)27(34)28-10-12-33/h3-5,7-8,13-14,17,21,33H,6,9-12,15-16H2,1-2H3,(H,28,34)
• InChIKey: SYFPYZDHVSCIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.70381844
• LogD (pH = 7.4): 2.3974104
• Log P: 2.8472157
• 摩尔折射率: 148.6469 cm^3
• 极化性: 54.367016 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.76
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 7