N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide

• ChemBase ID: 855844
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CCCO)cc1
• Canonical SMILES: OCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-15-3-12-26-13-10-17(11-14-26)22(28)23-18-8-6-16(7-9-18)21-24-19-4-1-2-5-20(19)25-21/h1-2,4-9,17,27H,3,10-15H2,(H,23,28)(H,24,25)
• InChIKey: SNONYHVDDZLZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521337
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.98346007
• LogD (pH = 7.4): 0.75558984
• Log P: 2.3784683
• Molar Refractivity: 121.8171 cm^3
• Polarizability: 44.124752 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -3.9
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6