1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase ID: 409743
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cn[nH]2)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,14-22-10-7-17-16(13-22)11-20-21-17)8-4-9-23(18)12-15-5-2-1-3-6-15/h11,15,25H,1-10,12-14H2,(H,20,21)
• InChIKey: HSKDOTRNMVVYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.431169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2235173
• LogD (pH = 7.4): 0.5329756
• Log P: 1.1863005
• Molar Refractivity: 98.5741 cm^3
• Polarizability: 37.6943 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.5
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4