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

• ChemBase编号: 835599
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(F)cc1)O)cc2
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C26H26FN3O3S/c1-29(15-22-16-34-17-28-22)25(31)24-13-19-12-20(4-7-23(19)33-24)26(32)8-10-30(11-9-26)14-18-2-5-21(27)6-3-18/h2-7,12-13,16-17,32H,8-11,14-15H2,1H3
• InChIKey: JHSRJFZPQKDTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(4-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35568377
• LogD (pH = 7.4): 2.1242783
• Log P: 2.8655007
• 摩尔折射率: 129.9328 cm^3
• 极化性: 50.30983 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.64
• LOG S: -5.56
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6