5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 343200
• Molecular Formular: C26H23N3O2
• Molecular Mass: 409.47972
• Monoisotopic Mass: 409.17902699
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C26H23N3O2/c30-25(20-10-8-19(9-11-20)18-5-2-1-3-6-18)22-7-4-14-29(16-22)26(31)21-12-13-23-24(15-21)28-17-27-23/h1-3,5-6,8-13,15,17,22H,4,7,14,16H2,(H,27,28)
• InChIKey: MBKZUYJTIRSJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-5-ylcarbonyl)-3-piperidinyl](4-biphenylyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.093056
• LogD (pH = 7.4): 4.1865854
• Log P: 4.1879787
• Molar Refractivity: 121.0215 cm^3
• Polarizability: 48.464703 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -6.2
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4