3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 781901
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-5-2-6-16(11-15)13-25-10-4-9-21(27,20(25)26)14-22-12-19-17-7-3-8-18(17)23-24-19/h2,5-6,11,22,27H,3-4,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: LKYVFCNUEVLBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methylbenzyl)-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.058575116
• LogD (pH = 7.4): 1.6891853
• Log P: 2.0489268
• Molar Refractivity: 106.2812 cm^3
• Polarizability: 40.486538 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -4.29
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6