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

• ChemBase编号: 584371
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)oc2c(c1)cc(C1(CCN(CC1)C(CC)C)O)cc2
• Canonical SMILES: CCC(N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C29H33N3O3/c1-4-20(2)32-14-11-29(34,12-15-32)24-8-10-26-23(17-24)18-27(35-26)28(33)31(3)19-21-7-9-25-22(16-21)6-5-13-30-25/h5-10,13,16-18,20,34H,4,11-12,14-15,19H2,1-3H3
• InChIKey: MDLDXJZTORIBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(butan-2-yl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[4-hydroxy-1-(sec-butyl)piperidin-4-yl]-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-sec-butyl-4-hydroxy-4-piperidinyl)-N-methyl-N-(6-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34498405
• LogD (pH = 7.4): 1.7996794
• Log P: 3.711621
• 摩尔折射率: 138.0303 cm^3
• 极化性: 55.469143 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: 3.63
• LOG S: -6.76
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5