1-(2-methylpropyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 568968
• Molecular Formular: C16H29N3
• Molecular Mass: 263.42156
• Monoisotopic Mass: 263.23614794
• SMILES: c1(c(C2CN(CC(C)C)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1CC(C)C)C
• InChI: InChI=1S/C16H29N3/c1-12(2)8-15-9-17-18-16(15)14-6-5-7-19(11-14)10-13(3)4/h9,12-14H,5-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: RMXCZLHVLVGRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-isobutyl-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16968426
• LogD (pH = 7.4): 1.3552711
• Log P: 3.5830278
• Molar Refractivity: 82.8528 cm^3
• Polarizability: 31.733488 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -3.62
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3