5-{1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 729945
• 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(Cc3cc(F)ccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H29FN2O4/c27-21-4-1-3-18(13-21)17-29-10-8-26(31,9-11-29)20-6-7-23-19(14-20)15-24(33-23)25(30)28-16-22-5-2-12-32-22/h1,3-4,6-7,13-15,22,31H,2,5,8-12,16-17H2,(H,28,30)
• InChIKey: UUHBMVTVLAYUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-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): 0.102173366
• LogD (pH = 7.4): 1.8691288
• Log P: 2.595676
• 摩尔折射率: 123.992 cm^3
• 极化性: 48.424633 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: -5.74
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6