N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 498742
• Molecular Formular: C26H27N5O
• Molecular Mass: 425.52548
• Monoisotopic Mass: 425.22156051
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3nc(ccc3)C)CCC2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O/c1-18-6-4-8-22(27-18)17-31-15-5-7-20(16-31)26(32)28-21-13-11-19(12-14-21)25-29-23-9-2-3-10-24(23)30-25/h2-4,6,8-14,20H,5,7,15-17H2,1H3,(H,28,32)(H,29,30)
• InChIKey: XLSSTYOVTRVCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.519676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4849837
• LogD (pH = 7.4): 3.3571217
• Log P: 3.8841608
• Molar Refractivity: 137.0304 cm^3
• Polarizability: 50.31499 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: 4.5
• LOG S: -5.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5