N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-cyclopentylpiperidine-3-carboxamide

• ChemBase ID: 317757
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c26-21(16-7-6-14-25(15-16)17-8-1-2-9-17)22-13-5-12-20-23-18-10-3-4-11-19(18)24-20/h3-4,10-11,16-17H,1-2,5-9,12-15H2,(H,22,26)(H,23,24)
• InChIKey: OMZBDNPYSJDTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-cyclopentylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-cyclopentylpiperidine-3-carboxamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-1-cyclopentyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9106665
• LogD (pH = 7.4): 0.094258234
• Log P: 2.6878982
• Molar Refractivity: 103.6526 cm^3
• Polarizability: 41.72613 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.28
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6