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

• ChemBase ID: 503925
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-({1-[(4-hydroxy-2-quinolinyl)methyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.040826
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4315138
• LogD (pH = 7.4): 2.978723
• Log P: 3.2553232
• Molar Refractivity: 121.16 cm^3
• Polarizability: 48.928104 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.09
• LOG S: -5.13
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5