2-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 676223
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24(17-9-3-2-4-10-17)21-19(12-7-13-23-21)22(27)25-14-16-8-5-6-11-18(16)20(26)15-25/h5-8,11-13,17,20,26H,2-4,9-10,14-15H2,1H3
• InChIKey: UVTFPMRGWGRKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.258237
• LogD (pH = 7.4): 3.3985581
• Log P: 3.4007032
• Molar Refractivity: 107.6589 cm^3
• Polarizability: 40.564255 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -5.15
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3