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

• ChemBase编号: 517038
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C29H33N3O3/c1-20(2)18-32-14-11-29(34,12-15-32)23-9-10-26-22(16-23)17-27(35-26)28(33)31(3)19-21-6-4-8-25-24(21)7-5-13-30-25/h4-10,13,16-17,20,34H,11-12,14-15,18-19H2,1-3H3
• InChIKey: ULJUQTHKTLINSX-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-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(4-hydroxy-1-isobutyl-4-piperidinyl)-N-methyl-N-(5-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9170065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29981568
• LogD (pH = 7.4): 1.7123879
• Log P: 3.6600187
• 摩尔折射率: 138.0831 cm^3
• 极化性: 55.4699 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: 3.72
• LOG S: -5.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5