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

• ChemBase编号: 515793
• 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(Cc3c(ccc(c3)C)C)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C31H35N3O3/c1-22-7-8-23(2)25(18-22)21-34-16-12-31(36,13-17-34)26-9-10-28-24(19-26)20-29(37-28)30(35)33(3)15-11-27-6-4-5-14-32-27/h4-10,14,18-20,36H,11-13,15-17,21H2,1-3H3
• InChIKey: BNUUXVQXYOOTDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.51
• LOG S: -6.38
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 147.1329 cm^3
• 极化性: 57.370895 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
• Acid pKa: 13.916964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8291243
• LogD (pH = 7.4): 2.4290621
• Log P: 4.110189