N-cyclopropyl-2-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 453064
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cc(O)c2c(n1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N3O4/c1-32-20-8-9-22(26(31)28-17-6-7-17)25(15-20)33-19-10-12-29(13-11-19)16-18-14-24(30)21-4-2-3-5-23(21)27-18/h2-5,8-9,14-15,17,19H,6-7,10-13,16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: ZUNHHORLWNSEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(4-hydroxy-2-quinolinyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.028081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5461508
• LogD (pH = 7.4): 2.7774746
• Log P: 2.8846247
• 摩尔折射率: 125.6144 cm^3
• 极化性: 49.806896 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.83
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6