5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 400146
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(C)(C)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H35N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)23-10-11-26-22(17-23)18-27(36-26)28(34)32(4)19-21-7-5-9-25-24(21)8-6-14-31-25/h5-11,14,17-18,35H,12-13,15-16,19-20H2,1-4H3
• InChIKey: BGWNMCCLZBNBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(5-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7258161
• LogD (pH = 7.4): 2.2253628
• Log P: 4.0380197
• 摩尔折射率: 142.4812 cm^3
• 极化性: 57.315945 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.05
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6