5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 784538
• 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(F)cccc3F)CC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1c(F)cccc1F)NCc1cccnc1
• InChI: InChI=1S/C27H25F2N3O3/c28-22-4-1-5-23(29)21(22)17-32-11-8-27(34,9-12-32)20-6-7-24-19(13-20)14-25(35-24)26(33)31-16-18-3-2-10-30-15-18/h1-7,10,13-15,34H,8-9,11-12,16-17H2,(H,31,33)
• InChIKey: IBNNTCFOTWCGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,6-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): 1.171248
• LogD (pH = 7.4): 2.6568837
• Log P: 2.8265893
• 摩尔折射率: 128.4094 cm^3
• 极化性: 49.452812 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: -6.05
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6