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

• ChemBase编号: 758409
• 分子式: C27H25F2N3O3
• 平均质量: 477.5025064
• 单一同位素质量: 477.18639812
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H25F2N3O3/c28-22-5-3-19(23(29)14-22)17-32-10-7-27(34,8-11-32)21-4-6-24-20(12-21)13-25(35-24)26(33)31-16-18-2-1-9-30-15-18/h1-6,9,12-15,34H,7-8,10-11,16-17H2,(H,31,33)
• InChIKey: PXPKNMWUASRAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0025436
• LogD (pH = 7.4): 2.5925562
• Log P: 2.8265893
• 摩尔折射率: 128.4094 cm^3
• 极化性: 49.45296 Å^3
• 极化表面积: 78.6 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: 2.97
• LOG S: -6.14
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6