5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 654558
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc4nc[nH]c4cc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C23H31N5O2/c29-22(17-5-6-20-21(14-17)25-16-24-20)27-12-7-19(8-13-27)28-11-3-4-18(15-28)23(30)26-9-1-2-10-26/h5-6,14,16,18-19H,1-4,7-13,15H2,(H,24,25)
• InChIKey: GPDGUOWNJBNCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• Synonyms: 1'-(1H-benzimidazol-5-ylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7512865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6065295
• LogD (pH = 7.4): -1.1973064
• Log P: 0.85952765
• Molar Refractivity: 116.6759 cm^3
• Polarizability: 45.650047 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.77
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3