1-(furan-2-ylmethyl)-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 703548
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H25N3O2/c1-16-6-7-21-19(5-2-10-23-21)20(16)14-24-22(26)17-8-11-25(12-9-17)15-18-4-3-13-27-18/h2-7,10,13,17H,8-9,11-12,14-15H2,1H3,(H,24,26)
• InChIKey: REXZPICUSMMNCM-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-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(6-methyl-5-quinolinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.294737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10122779
• LogD (pH = 7.4): 1.8993983
• Log P: 2.8602824
• 摩尔折射率: 105.6675 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: 2.25
• LOG S: -3.77
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5