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

• ChemBase ID: 717595
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O/c31-25(19-12-15-30(16-13-19)17-21-5-3-4-14-26-21)27-20-10-8-18(9-11-20)24-28-22-6-1-2-7-23(22)29-24/h1-11,14,19H,12-13,15-17H2,(H,27,31)(H,28,29)
• InChIKey: ZJDBIDJWQLJVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4448855
• LogD (pH = 7.4): 3.2365422
• Log P: 3.596883
• Molar Refractivity: 132.5929 cm^3
• Polarizability: 48.54799 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: -5.51
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5