1-{4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}azepane

• ChemBase ID: 426640
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1(n(ccn1)CCCCN1CCCCCC1)c1cnccc1
• Canonical SMILES: C1CCCN(CC1)CCCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C18H26N4/c1-2-4-12-21(11-3-1)13-5-6-14-22-15-10-20-18(22)17-8-7-9-19-16-17/h7-10,15-16H,1-6,11-14H2
• InChIKey: NCPVRYMMYGUMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}azepane
• IUPAC Traditional name: 1-{4-[2-(pyridin-3-yl)imidazol-1-yl]butyl}azepane
• Synonyms: 1-[4-(2-pyridin-3-yl-1H-imidazol-1-yl)butyl]azepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1576252
• LogD (pH = 7.4): -0.09177274
• Log P: 2.7764513
• Molar Refractivity: 101.1263 cm^3
• Polarizability: 35.67909 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -2.86