1-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperidin-3-ol

• ChemBase ID: 713503
• Molecular Formular: C22H30ClN3O
• Molecular Mass: 387.9461
• Monoisotopic Mass: 387.20774028
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)ccc(c2)Cl)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(Cl)ccc2cc1CNC1CCCCCC1
• InChI: InChI=1S/C22H30ClN3O/c23-18-10-9-16-12-17(14-24-19-6-3-1-2-4-7-19)22(25-21(16)13-18)26-11-5-8-20(27)15-26/h9-10,12-13,19-20,24,27H,1-8,11,14-15H2
• InChIKey: IGFCFSPDVFZQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperidin-3-ol
• Synonyms: 1-{7-chloro-3-[(cycloheptylamino)methyl]-2-quinolinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8261266
• LogD (pH = 7.4): 2.8355937
• Log P: 5.015097
• Molar Refractivity: 111.8929 cm^3
• Polarizability: 44.577084 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.61
• LOG S: -5.18
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4