1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 773709
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: N1(CCN(Cc2ncc[nH]2)CCC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H24N4/c1-2-5-13(4-1)18-9-3-8-17(10-11-18)12-14-15-6-7-16-14/h6-7,13H,1-5,8-12H2,(H,15,16)
• InChIKey: MZKBIRMRKVRLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -1.21
• Polar Surface Area: 35.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.619253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8201687
• LogD (pH = 7.4): -1.3202982
• Log P: 1.1311202
• Molar Refractivity: 74.2112 cm^3
• Polarizability: 28.998922 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3