N-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 503925
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2nc3c(c(c2)O)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H26N4O2/c30-24-13-19(27-22-10-4-2-8-20(22)24)16-29-11-5-6-17(15-29)14-26-25(31)23-12-18-7-1-3-9-21(18)28-23/h1-4,7-10,12-13,17,28H,5-6,11,14-16H2,(H,26,31)(H,27,30)
• InChIKey: GIMMDTXBICUIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[(4-hydroxy-2-quinolinyl)methyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.040826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4315138
• LogD (pH = 7.4): 2.978723
• Log P: 3.2553232
• 摩尔折射率: 121.16 cm^3
• 极化性: 48.928104 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 4.09
• LOG S: -5.13
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5