5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 566881
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C)CC
• InChI: InChI=1S/C28H37N3O3/c1-4-21(5-2)20-31-16-12-28(33,13-17-31)23-9-10-25-22(18-23)19-26(34-25)27(32)30(3)15-11-24-8-6-7-14-29-24/h6-10,14,18-19,21,33H,4-5,11-13,15-17,20H2,1-3H3
• InChIKey: NOZPAWXGUPZDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-ethylbutyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02376998
• LogD (pH = 7.4): 1.202445
• Log P: 3.4923136
• 摩尔折射率: 135.3841 cm^3
• 极化性: 53.44774 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.59
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7