5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 685059
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)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)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H35N3O3/c1-29(2,3)20-33-14-11-30(35,12-15-33)24-8-10-26-23(17-24)18-27(36-26)28(34)32(4)19-21-7-9-25-22(16-21)6-5-13-31-25/h5-10,13,16-18,35H,11-12,14-15,19-20H2,1-4H3
• InChIKey: HLHVBGZQVIJVIN-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-6-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(6-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): 0.70757085
• LogD (pH = 7.4): 2.2251167
• Log P: 4.0380197
• 摩尔折射率: 142.4812 cm^3
• 极化性: 57.31519 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: -6.11
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6