5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 468513
• 分子式: C26H28ClFN2O4
• 平均质量: 486.9629232
• 单一同位素质量: 486.17216329
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3Cl)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1Cl)NCC1CCCO1
• InChI: InChI=1S/C26H28ClFN2O4/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(34-23)25(31)29-15-19-3-2-12-33-19/h1,4-7,13-14,19,32H,2-3,8-12,15-16H2,(H,29,31)
• InChIKey: CXRPKFOTFTZFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.597237
• LogD (pH = 7.4): 3.0243478
• Log P: 3.1997206
• 摩尔折射率: 128.7968 cm^3
• 极化性: 50.320324 Å^3
• 极化表面积: 74.94 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: 3.71
• LOG S: -6.07
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6