1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase ID: 401759
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-14-7-5-6-10-23(14)16-12-22(13-16)19(24)17-11-20-21-18(17)15-8-3-2-4-9-15/h11,14-16H,2-10,12-13H2,1H3,(H,20,21)
• InChIKey: VTQPDNCOSMAZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC Traditional name: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine
• Synonyms: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]azetidin-3-yl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.185039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7667066
• LogD (pH = 7.4): 2.4850032
• Log P: 2.9941225
• Molar Refractivity: 96.692 cm^3
• Polarizability: 36.85764 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.01
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3