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

• ChemBase ID: 737972
• Molecular Formular: C25H28N6O
• Molecular Mass: 428.52942
• Monoisotopic Mass: 428.23245955
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CCCn2nccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cccn1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c32-25(20-11-17-30(18-12-20)14-4-16-31-15-3-13-26-31)27-21-9-7-19(8-10-21)24-28-22-5-1-2-6-23(22)29-24/h1-3,5-10,13,15,20H,4,11-12,14,16-18H2,(H,27,32)(H,28,29)
• InChIKey: XHMXUAPCBUOFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5224285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17124216
• LogD (pH = 7.4): 1.4291787
• Log P: 3.298151
• Molar Refractivity: 148.5172 cm^3
• Polarizability: 49.833344 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -5.94
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7