4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 503675
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-16-13-22-24(14-16)15-17-6-10-23(11-7-17)20(26)18-4-2-5-19(12-18)25-9-3-8-21-25/h2-5,8-9,12-14,17H,6-7,10-11,15H2,1H3
• InChIKey: MHOYAQNWXNTBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[(4-methylpyrazol-1-yl)methyl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5686407
• LogD (pH = 7.4): 2.568819
• Log P: 2.5688214
• Molar Refractivity: 113.5751 cm^3
• Polarizability: 38.643013 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4