1-[5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1H-pyrazol-3-yl]ethan-1-one

• ChemBase ID: 477158
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)15-6-8-16(9-7-15)21-17-5-4-10-24(12-17)20(26)19-11-18(14(3)25)22-23-19/h6-9,11,13,17,21H,4-5,10,12H2,1-3H3,(H,22,23)
• InChIKey: PLPPXQDBAQNVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1H-pyrazol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-(5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• Synonyms: 1-[5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.837208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3216126
• LogD (pH = 7.4): 2.2910776
• Log P: 2.4239938
• Molar Refractivity: 104.2103 cm^3
• Polarizability: 38.3865 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.54
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5