1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 714234
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C19H23N5O/c25-18(9-4-12-24-13-5-10-20-24)23-11-3-6-15(14-23)19-21-16-7-1-2-8-17(16)22-19/h1-2,5,7-8,10,13,15H,3-4,6,9,11-12,14H2,(H,21,22)
• InChIKey: HWJMUCLUGZXOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 2-{1-[4-(1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6813892
• LogD (pH = 7.4): 1.8768566
• Log P: 1.8801051
• Molar Refractivity: 107.1094 cm^3
• Polarizability: 38.10195 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.4
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5