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

• ChemBase编号: 635791
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)CC)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C31H35N3O3/c1-3-23-7-9-24(10-8-23)22-34-18-14-31(36,15-19-34)26-11-12-28-25(20-26)21-29(37-28)30(35)33(2)17-13-27-6-4-5-16-32-27/h4-12,16,20-21,36H,3,13-15,17-19,22H2,1-2H3
• InChIKey: XFZQBJUPXWNPES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95433867
• LogD (pH = 7.4): 2.6953225
• Log P: 4.0413365
• 摩尔折射率: 146.6927 cm^3
• 极化性: 57.449215 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.47
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7