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

• ChemBase ID: 338396
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-16(11-20(2)19-13)17(22)21-8-5-15(6-9-21)23-12-14-4-3-7-18-10-14/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
• InChIKey: LTDFAFLBGQWXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23816168
• LogD (pH = 7.4): 0.29762807
• Log P: 0.29845527
• Molar Refractivity: 99.3559 cm^3
• Polarizability: 33.21575 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.0
• LOG S: -1.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4