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

• ChemBase ID: 760781
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccnc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O/c31-25(20-11-14-30(15-12-20)17-18-4-3-13-26-16-18)27-21-9-7-19(8-10-21)24-28-22-5-1-2-6-23(22)29-24/h1-10,13,16,20H,11-12,14-15,17H2,(H,27,31)(H,28,29)
• InChIKey: RMGAKNRBHGCYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6621396
• LogD (pH = 7.4): 2.5871973
• Log P: 3.5154111
• Molar Refractivity: 133.1151 cm^3
• Polarizability: 48.547115 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -5.28
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5