methyl 1-({4-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate

• ChemBase ID: 714595
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(C(=O)OC)CCCC1)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-13-16(11-20-22)21-18(24)15-8-6-14(7-9-15)12-23-10-4-3-5-17(23)19(25)26-2/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,21,24)
• InChIKey: FQLQBPIGGZWFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-({4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate
• Synonyms: methyl 1-(4-{[(1-methyl-1H-pyrazol-4-yl)amino]carbonyl}benzyl)piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9619597
• LogD (pH = 7.4): 2.052585
• Log P: 2.1205873
• Molar Refractivity: 111.7786 cm^3
• Polarizability: 37.810116 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6