1-[3-(azepan-1-ylmethyl)-6-methylquinolin-2-yl]piperidin-3-ol

• ChemBase ID: 495747
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCCCCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCCCCC1)C
• InChI: InChI=1S/C22H31N3O/c1-17-8-9-21-18(13-17)14-19(15-24-10-4-2-3-5-11-24)22(23-21)25-12-6-7-20(26)16-25/h8-9,13-14,20,26H,2-7,10-12,15-16H2,1H3
• InChIKey: NVKFGEYTUGDNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-ylmethyl)-6-methylquinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(azepan-1-ylmethyl)-6-methylquinolin-2-yl]piperidin-3-ol
• Synonyms: 1-[3-(1-azepanylmethyl)-6-methyl-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -2.55
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 108.5518 cm^3
• Polarizability: 42.67365 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.869815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1263555
• LogD (pH = 7.4): 2.7059948
• Log P: 4.3586173