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

• ChemBase编号: 440812
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C27H32N2O4/c1-19-4-6-20(7-5-19)18-29-12-10-27(31,11-13-29)22-8-9-24-21(15-22)16-25(33-24)26(30)28-17-23-3-2-14-32-23/h4-9,15-16,23,31H,2-3,10-14,17-18H2,1H3,(H,28,30)
• InChIKey: NILYSIPVGSVCPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.084586106
• LogD (pH = 7.4): 1.6093202
• Log P: 2.9663954
• 摩尔折射率: 128.8168 cm^3
• 极化性: 50.53724 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -5.92
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6