3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 626203
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-13-23-24-20(19)17-7-2-1-3-8-17)25-11-5-9-18(14-25)27-15-16-6-4-10-22-12-16/h4,6,10,12-13,17-18H,1-3,5,7-9,11,14-15H2,(H,23,24)
• InChIKey: IUHHSMSWRBXWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6854253
• LogD (pH = 7.4): 2.7447875
• Log P: 2.7456844
• Molar Refractivity: 105.1213 cm^3
• Polarizability: 39.923393 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5