N-[1-cyclopentyl-7-(3-propanoylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]benzamide

• ChemBase ID: 357549
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C28H32N4O3/c1-2-25(33)20-11-8-14-31(17-20)28(35)23-15-21(30-27(34)19-9-4-3-5-10-19)16-24-26(23)32(18-29-24)22-12-6-7-13-22/h3-5,9-10,15-16,18,20,22H,2,6-8,11-14,17H2,1H3,(H,30,34)
• InChIKey: UBUXUGVRASHADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-cyclopentyl-7-(3-propanoylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]benzamide
• IUPAC Traditional name: N-[1-cyclopentyl-7-(3-propanoylpiperidine-1-carbonyl)-1,3-benzodiazol-5-yl]benzamide
• Synonyms: N-{1-cyclopentyl-7-[(3-propionyl-1-piperidinyl)carbonyl]-1H-benzimidazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4231577
• LogD (pH = 7.4): 4.4860544
• Log P: 4.4869385
• Molar Refractivity: 137.0896 cm^3
• Polarizability: 52.56464 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -6.47
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5