N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 763801
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(CN(C(=O)C2CCCCC2)Cc2occc2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)C1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C28H35N3O3/c1-20-11-12-22-16-23(27(29-26(22)15-20)30-13-5-9-24(32)18-30)17-31(19-25-10-6-14-34-25)28(33)21-7-3-2-4-8-21/h6,10-12,14-16,21,24,32H,2-5,7-9,13,17-19H2,1H3
• InChIKey: URWKQLISJOSOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6841116
• LogD (pH = 7.4): 5.1765747
• Log P: 5.188799
• 摩尔折射率: 134.2857 cm^3
• 极化性: 52.447197 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.9
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6