5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 495344
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F)NCC1CCCO1
• InChI: InChI=1S/C26H29FN2O4/c27-22-6-2-1-4-18(22)17-29-11-9-26(31,10-12-29)20-7-8-23-19(14-20)15-24(33-23)25(30)28-16-21-5-3-13-32-21/h1-2,4,6-8,14-15,21,31H,3,5,9-13,16-17H2,(H,28,30)
• InChIKey: GCQALUIUQPYWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.249489
• LogD (pH = 7.4): 1.9950756
• Log P: 2.595676
• 摩尔折射率: 123.992 cm^3
• 极化性: 48.4245 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: 3.0
• LOG S: -5.57
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6