5-{4-hydroxy-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 601671
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3nc(ccc3)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H31N3O4/c1-18-4-2-5-21(28-18)17-29-11-9-26(31,10-12-29)20-7-8-23-19(14-20)15-24(33-23)25(30)27-16-22-6-3-13-32-22/h2,4-5,7-8,14-15,22,31H,3,6,9-13,16-17H2,1H3,(H,27,30)
• InChIKey: DAMZOGGKUQBBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50281477
• LogD (pH = 7.4): 1.1167829
• Log P: 1.4481436
• 摩尔折射率: 125.688 cm^3
• 极化性: 49.635124 Å^3
• 极化表面积: 87.83 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: 1.86
• LOG S: -5.44
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6