1-(cyclohexylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase ID: 848318
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCn2nccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C23H36N4O2/c28-22-8-7-21(18-26(22)17-20-5-2-1-3-6-20)23(29)25-14-9-19(10-15-25)11-16-27-13-4-12-24-27/h4,12-13,19-21H,1-3,5-11,14-18H2
• InChIKey: NBKAOLUAIWWIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2868013
• LogD (pH = 7.4): 2.2869368
• Log P: 2.2869384
• Molar Refractivity: 125.1225 cm^3
• Polarizability: 44.12246 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.8
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6