4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 688272
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(CN2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-2-3-14-10-16(4-5-17(14)22-13)20(27)6-8-24(9-7-20)12-15-11-21-23-18(15)19(25)26/h2-5,10-11,27H,6-9,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: GWWSIBJBNVHLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.800651
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3061309
• LogD (pH = 7.4): -1.2768885
• Log P: -1.2446208
• Molar Refractivity: 101.9116 cm^3
• Polarizability: 39.900314 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.14
• LOG S: -1.99
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4