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

• ChemBase编号: 756062
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C28H29FN2O4/c1-19-6-8-23(34-19)18-31-14-11-28(33,12-15-31)22-7-9-25-21(16-22)17-26(35-25)27(32)30-13-10-20-4-2-3-5-24(20)29/h2-9,16-17,33H,10-15,18H2,1H3,(H,30,32)
• InChIKey: RBHHDAMUPXGZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8139515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7497628
• LogD (pH = 7.4): 2.5224566
• Log P: 3.4500291
• 摩尔折射率: 132.6455 cm^3
• 极化性: 51.15659 Å^3
• 极化表面积: 78.85 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: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -7.16
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7