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

• ChemBase ID: 706173
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H23N5O/c1-15-12-22-25(13-15)14-16-7-10-24(11-8-16)20(26)18-4-2-17(3-5-18)19-6-9-21-23-19/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,21,23)
• InChIKey: FTZFIZHZXHQLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8199904
• LogD (pH = 7.4): 2.820259
• Log P: 2.8202627
• Molar Refractivity: 113.665 cm^3
• Polarizability: 39.325172 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4