N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 537806
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O/c25-20(16-6-2-1-3-7-16)21-12-15-10-11-24(13-15)14-19-22-17-8-4-5-9-18(17)23-19/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,25)(H,22,23)
• InChIKey: YDIJLGDRYSCXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55082667
• LogD (pH = 7.4): 2.1565547
• Log P: 2.4751825
• Molar Refractivity: 98.9842 cm^3
• Polarizability: 39.879852 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.1
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5