2-methyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase ID: 716913
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cn(nc1)C(C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)20-9-14(8-17-20)16(21)18-10-15(11-18)19-7-5-4-6-13(19)3/h8-9,12-13,15H,4-7,10-11H2,1-3H3
• InChIKey: UGZNGTTYXJSQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-[1-(1-isopropylpyrazole-4-carbonyl)azetidin-3-yl]-2-methylpiperidine
• Synonyms: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}-2-methylpiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.02
• LOG S: -2.19
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 95.2817 cm^3
• Polarizability: 32.06287 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5799511
• LogD (pH = 7.4): 1.1380702
• Log P: 1.6463091