2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methylpyridine

• ChemBase ID: 429550
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16-7-5-11-20(24-16)22(27)26-12-6-10-18(15-26)21-19(14-23-25-21)13-17-8-3-2-4-9-17/h2-5,7-9,11,14,18H,6,10,12-13,15H2,1H3,(H,23,25)
• InChIKey: VRODVHBBOCVKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methylpyridine
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methylpyridine
• Synonyms: 2-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1213498
• LogD (pH = 7.4): 3.121555
• Log P: 3.1215577
• Molar Refractivity: 107.0583 cm^3
• Polarizability: 40.27145 Å^3
• Polar Surface Area: 61.88 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: 2.66
• LOG S: -4.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4