1-[5,6,7-trimethoxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase ID: 787694
• Molecular Formular: C24H35N3O5
• Molecular Mass: 445.5518
• Monoisotopic Mass: 445.25767124
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CN[C@@H]1CC[C@H](CC1)O)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN[C@@H]1CC[C@H](CC1)O)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C24H35N3O5/c1-30-21-12-20-19(22(31-2)23(21)32-3)11-15(13-25-16-6-8-17(28)9-7-16)24(26-20)27-10-4-5-18(29)14-27/h11-12,16-18,25,28-29H,4-10,13-14H2,1-3H3/t16-,17-,18?
• InChIKey: JRXLEECGEYCQCJ-JHJOSGQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5,6,7-trimethoxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[5,6,7-trimethoxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• Synonyms: 1-(3-{[(trans-4-hydroxycyclohexyl)amino]methyl}-5,6,7-trimethoxy-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720472
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.1780751
• LogD (pH = 7.4): 0.26162416
• Log P: 2.1067514
• Molar Refractivity: 123.5462 cm^3
• Polarizability: 49.03284 Å^3
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.34
• LOG S: -3.99
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 4