1-[2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 489750
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N1CCC(C(=O)N)CC1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N1CCC(CC1)C(=O)N)C)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-6-17-21-15-7-4-5-8-16(15)23(17)13(2)19(25)22-11-9-14(10-12-22)18(20)24/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,24)
• InChIKey: ZSKJHVXAFZQPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-propyl-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(2-propyl-1H-benzimidazol-1-yl)propanoyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1786789
• LogD (pH = 7.4): 1.6907419
• Log P: 1.7046744
• Molar Refractivity: 95.932 cm^3
• Polarizability: 38.34816 Å^3
• Polar Surface Area: 81.22 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: 1.04
• LOG S: -2.58
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5