N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 535281
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2occc2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)Cc1ccco1
• InChI: InChI=1S/C29H31N3O3/c1-20-7-10-22(11-8-20)29(34)32(19-26-6-4-14-35-26)17-24-16-23-12-9-21(2)15-27(23)30-28(24)31-13-3-5-25(33)18-31/h4,6-12,14-16,25,33H,3,5,13,17-19H2,1-2H3
• InChIKey: ABVUUYOVBXHARZ-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}-4-methylbenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-4-methylbenzamide

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): 4.938257
• LogD (pH = 7.4): 5.4306703
• Log P: 5.4428926
• 摩尔折射率: 138.7952 cm^3
• 极化性: 53.272182 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: 4.85
• LOG S: -7.99
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6