1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol

• ChemBase ID: 314508
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: c1(nc2c(cc1CNCc1cc(Cl)ccc1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNCc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN3O/c1-16-5-6-18-13-19(15-25-14-17-3-2-4-20(24)12-17)23(26-22(18)11-16)27-9-7-21(28)8-10-27/h2-6,11-13,21,25,28H,7-10,14-15H2,1H3
• InChIKey: WINBBRWUOASCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol
• Synonyms: 1-(3-{[(3-chlorobenzyl)amino]methyl}-7-methyl-2-quinolinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7881213
• LogD (pH = 7.4): 3.5130613
• Log P: 4.551749
• Molar Refractivity: 116.1523 cm^3
• Polarizability: 45.62064 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -5.47
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5