1-[4-(2-cyclopropyl-1H-imidazol-1-yl)butyl]azepane

• ChemBase ID: 600189
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: c1(n(ccn1)CCCCN1CCCCCC1)C1CC1
• Canonical SMILES: C1CCCN(CC1)CCCCn1ccnc1C1CC1
• InChI: InChI=1S/C16H27N3/c1-2-4-11-18(10-3-1)12-5-6-13-19-14-9-17-16(19)15-7-8-15/h9,14-15H,1-8,10-13H2
• InChIKey: AWEJHNDRRXICKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-cyclopropyl-1H-imidazol-1-yl)butyl]azepane
• IUPAC Traditional name: 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane
• Synonyms: 1-[4-(2-cyclopropyl-1H-imidazol-1-yl)butyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4932961
• LogD (pH = 7.4): 0.014192325
• Log P: 2.8722146
• Molar Refractivity: 80.0215 cm^3
• Polarizability: 31.003496 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -2.44
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6