[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl](pyridin-3-yl)methanol

• ChemBase ID: 321095
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)C)N1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)C(c1cccnc1)O)C
• InChI: InChI=1S/C23H25N3O2/c1-15-5-6-19-20(13-16(2)25-21(19)12-15)23(28)26-10-7-17(8-11-26)22(27)18-4-3-9-24-14-18/h3-6,9,12-14,17,22,27H,7-8,10-11H2,1-2H3
• InChIKey: LKUBNEYKPIVXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl](pyridin-3-yl)methanol
• IUPAC Traditional name: [1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl](pyridin-3-yl)methanol
• Synonyms: {1-[(2,7-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}(pyridin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3523536
• LogD (pH = 7.4): 2.418012
• Log P: 2.4189126
• Molar Refractivity: 109.152 cm^3
• Polarizability: 42.948437 Å^3
• Polar Surface Area: 66.32 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: 1.76
• LOG S: -2.14
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3