2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 430825
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c12c(nc(cc1O)CN1CC(CCC1)CCN)ccc(c2)C
• Canonical SMILES: NCCC1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H25N3O/c1-13-4-5-17-16(9-13)18(22)10-15(20-17)12-21-8-2-3-14(11-21)6-7-19/h4-5,9-10,14H,2-3,6-8,11-12,19H2,1H3,(H,20,22)
• InChIKey: SHSSTTREMPBZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[3-(2-aminoethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.000513
• LogD (pH = 7.4): -0.7551984
• Log P: 1.9482845
• Molar Refractivity: 89.8227 cm^3
• Polarizability: 36.421387 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -2.67
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4