(3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol

• ChemBase ID: 409696
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1c(N2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-14-21(23-22-17(16)8-7-9-20(22)27-2)25-13-10-18(19(26)15-25)24-11-5-3-4-6-12-24/h7-9,14,18-19,26H,3-6,10-13,15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RSWSYQDYKOUWPG-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(8-methoxy-4-methyl-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.83
• Polar Surface Area: 48.83 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.207641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.346711
• LogD (pH = 7.4): 1.5052752
• Log P: 3.8205981
• Molar Refractivity: 109.517 cm^3
• Polarizability: 43.32704 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3