1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 721746
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(c(C2CN(C(=O)CCc3cnccc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c28-22(11-10-19-8-4-12-24-15-19)27-13-5-9-20(17-27)23-21(16-25-26-23)14-18-6-2-1-3-7-18/h1-4,6-8,12,15-16,20H,5,9-11,13-14,17H2,(H,25,26)
• InChIKey: CJHVXPRUMHCVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-{3-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9370391
• LogD (pH = 7.4): 3.0277474
• Log P: 3.029071
• Molar Refractivity: 111.4912 cm^3
• Polarizability: 42.404205 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.29
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6