1-[6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperidin-3-ol

• ChemBase ID: 565095
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCOCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCOCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-4-5-19-16(11-15)12-17(13-22-7-9-25-10-8-22)20(21-19)23-6-2-3-18(24)14-23/h4-5,11-12,18,24H,2-3,6-10,13-14H2,1H3
• InChIKey: DBGZAZYDNZRTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperidin-3-ol
• Synonyms: 1-[6-methyl-3-(4-morpholinylmethyl)-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8654029
• LogD (pH = 7.4): 2.8015032
• Log P: 2.8451822
• Molar Refractivity: 100.8833 cm^3
• Polarizability: 39.645164 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -0.64
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3