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

• ChemBase编号: 754805
• 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(Cc3cc(F)ccc3)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C29H30FN3O3/c1-32(14-10-25-7-2-3-13-31-25)28(34)27-19-22-18-23(8-9-26(22)36-27)29(35)11-15-33(16-12-29)20-21-5-4-6-24(30)17-21/h2-9,13,17-19,35H,10-12,14-16,20H2,1H3
• InChIKey: UETCRFJFAZEEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-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): 0.68863386
• LogD (pH = 7.4): 2.4989717
• Log P: 3.2260482
• 摩尔折射率: 137.2669 cm^3
• 极化性: 53.46594 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: -5.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7