5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 621916
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C26H33N3O3/c1-19(2)18-29-14-10-26(31,11-15-29)21-7-8-23-20(16-21)17-24(32-23)25(30)28(3)13-9-22-6-4-5-12-27-22/h4-8,12,16-17,19,31H,9-11,13-15,18H2,1-3H3
• InChIKey: FVXJWMUWDVFDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78292054
• LogD (pH = 7.4): 0.65518034
• Log P: 2.6031764
• 摩尔折射率: 126.1821 cm^3
• 极化性: 49.75927 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.25
• LOG S: -5.06
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6