N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 370465
• Molecular Formular: C29H31ClFN5O2
• Molecular Mass: 536.0401432
• Monoisotopic Mass: 535.21503116
• SMILES: c1(c(CN(C(=O)Cn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cn1ccc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H31ClFN5O2/c1-20-8-15-36(33-20)19-28(38)35(12-9-21-2-6-25(31)7-3-21)18-23-16-22-4-5-24(30)17-27(22)32-29(23)34-13-10-26(37)11-14-34/h2-8,15-17,26,37H,9-14,18-19H2,1H3
• InChIKey: VQTUADJOMQOGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.259687
• LogD (pH = 7.4): 4.312719
• Log P: 4.3134384
• Molar Refractivity: 158.6422 cm^3
• Polarizability: 56.864586 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.83
• LOG S: -7.52
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8