1-(furan-2-ylmethyl)-N-[(6-methylquinolin-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 847211
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(C(=O)NCc2c3c(nccc3)ccc2C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H25N3O2/c1-16-8-9-21-19(7-2-10-23-21)20(16)13-24-22(26)17-5-3-11-25(14-17)15-18-6-4-12-27-18/h2,4,6-10,12,17H,3,5,11,13-15H2,1H3,(H,24,26)
• InChIKey: ZSUJMYSATYATHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(6-methylquinolin-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(6-methylquinolin-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(6-methyl-5-quinolinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.275767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.044869713
• LogD (pH = 7.4): 1.8043051
• Log P: 3.01619
• 摩尔折射率: 105.5135 cm^3
• 极化性: 41.91367 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5