3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 757991
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCn1nccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-17(2)19-7-5-18(6-8-19)15-24-12-3-9-21(27,20(24)26)16-22-11-14-25-13-4-10-23-25/h4-8,10,13,17,22,27H,3,9,11-12,14-16H2,1-2H3
• InChIKey: NTPVOKKPNADHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8540865
• LogD (pH = 7.4): 0.69054574
• Log P: 2.1281872
• Molar Refractivity: 117.7327 cm^3
• Polarizability: 41.292587 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.5
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8