{8-methyl-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase ID: 816628
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-5-9-19-13-20(16-26)22(23-21(17)19)25-12-6-8-18(15-25)14-24-10-3-2-4-11-24/h5,7,9,13,18,26H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: ZQYGWRRNEUYMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-methyl-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC Traditional name: {8-methyl-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl}methanol
• Synonyms: {8-methyl-2-[3-(1-piperidinylmethyl)-1-piperidinyl]-3-quinolinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37073714
• LogD (pH = 7.4): 1.7028939
• Log P: 3.9588032
• Molar Refractivity: 108.8908 cm^3
• Polarizability: 42.673725 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.71
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4