methyl 1-(5-benzamido-1-cyclopentyl-1H-1,3-benzodiazole-7-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 390745
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C27H30N4O4/c1-35-27(34)19-11-13-30(14-12-19)26(33)22-15-20(29-25(32)18-7-3-2-4-8-18)16-23-24(22)31(17-28-23)21-9-5-6-10-21/h2-4,7-8,15-17,19,21H,5-6,9-14H2,1H3,(H,29,32)
• InChIKey: QCYZVJDUUOLQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(5-benzamido-1-cyclopentyl-1H-1,3-benzodiazole-7-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(6-benzamido-3-cyclopentyl-1,3-benzodiazole-4-carbonyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{[5-(benzoylamino)-1-cyclopentyl-1H-benzimidazol-7-yl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6125145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.382915
• LogD (pH = 7.4): 3.4458787
• Log P: 3.4467638
• Molar Refractivity: 133.8347 cm^3
• Polarizability: 51.416405 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -7.34
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5