N-(1-propyl-1H-1,3-benzodiazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 774202
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H28N6O/c1-2-11-25-16-22-19-15-17(7-8-20(19)25)24-21(28)27-13-4-3-6-18(27)9-14-26-12-5-10-23-26/h5,7-8,10,12,15-16,18H,2-4,6,9,11,13-14H2,1H3,(H,24,28)
• InChIKey: VPNGQHFVAKUJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-propyl-1H-1,3-benzodiazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-propyl-1,3-benzodiazol-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-propyl-1H-benzimidazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.860875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6350694
• LogD (pH = 7.4): 2.9081917
• Log P: 2.9137013
• Molar Refractivity: 122.1409 cm^3
• Polarizability: 42.825752 Å^3
• Polar Surface Area: 67.98 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: 2.4
• LOG S: -4.02
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6