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

• ChemBase编号: 583482
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(CN(C(=O)CC)Cc2occc2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)Cc1ccco1
• InChI: InChI=1S/C24H29N3O3/c1-3-23(29)27(16-21-7-5-11-30-21)14-19-13-18-9-8-17(2)12-22(18)25-24(19)26-10-4-6-20(28)15-26/h5,7-9,11-13,20,28H,3-4,6,10,14-16H2,1-2H3
• InChIKey: YBKBCHLYTJJZEB-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}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}propanamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}propanamide

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): 3.2711449
• LogD (pH = 7.4): 3.7636082
• Log P: 3.7758324
• 摩尔折射率: 117.7104 cm^3
• 极化性: 45.805363 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.83
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5