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

• ChemBase编号: 734445
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)CC)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H31N3O3/c1-2-21-6-8-22(9-7-21)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-5-3-4-14-30-25/h3-11,14,17-18,34H,2,12-13,15-16,19-20H2,1H3,(H,31,33)
• InChIKey: CYNYFOWJDOLFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.857327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51961637
• LogD (pH = 7.4): 2.23493
• Log P: 3.5806475
• 摩尔折射率: 137.0966 cm^3
• 极化性: 53.75785 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 3.71
• LOG S: -6.95
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6