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

• ChemBase编号: 502471
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)oc2c(c1)cc(C1(CCN(CC1)C1CCCCC1)O)cc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C31H35N3O3/c1-33(21-22-9-11-27-23(18-22)6-5-15-32-27)30(35)29-20-24-19-25(10-12-28(24)37-29)31(36)13-16-34(17-14-31)26-7-3-2-4-8-26/h5-6,9-12,15,18-20,26,36H,2-4,7-8,13-14,16-17,21H2,1H3
• InChIKey: FCTGUOWDANCSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclohexyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclohexyl-4-hydroxy-4-piperidinyl)-N-methyl-N-(6-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75921875
• LogD (pH = 7.4): 1.953985
• Log P: 4.2149863
• 摩尔折射率: 145.3531 cm^3
• 极化性: 58.42293 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.75
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5