4-benzyl-N-(1-propyl-1H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 702905
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-10-27-17-23-20-15-19(8-9-21(20)27)24-22(28)26-13-11-25(12-14-26)16-18-6-4-3-5-7-18/h3-9,15,17H,2,10-14,16H2,1H3,(H,24,28)
• InChIKey: QYQGOLRSZFDCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(1-propyl-1H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(1-propyl-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-benzyl-N-(1-propyl-1H-benzimidazol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4627976
• LogD (pH = 7.4): 3.121611
• Log P: 3.28562
• Molar Refractivity: 113.1336 cm^3
• Polarizability: 43.882874 Å^3
• Polar Surface Area: 53.4 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: 2.62
• LOG S: -4.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5