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

• ChemBase编号: 603134
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F)CCc1ccccn1
• InChI: InChI=1S/C29H30FN3O3/c1-32(15-11-24-7-4-5-14-31-24)28(34)27-19-22-18-23(9-10-26(22)36-27)29(35)12-16-33(17-13-29)20-21-6-2-3-8-25(21)30/h2-10,14,18-19,35H,11-13,15-17,20H2,1H3
• InChIKey: AGQDTQDZWMSCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83595115
• LogD (pH = 7.4): 2.6249142
• Log P: 3.2260482
• 摩尔折射率: 137.2669 cm^3
• 极化性: 53.465805 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.7
• LOG S: -5.75
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7