1-(azepan-1-yl)-2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 330295
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(n(ccn1)CCCC)C1CCN(CC(=O)N2CCCCCC2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H34N4O/c1-2-3-11-24-16-10-21-20(24)18-8-14-22(15-9-18)17-19(25)23-12-6-4-5-7-13-23/h10,16,18H,2-9,11-15,17H2,1H3
• InChIKey: JARLPGBPIWMIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]acetyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4670234
• LogD (pH = 7.4): 1.9328265
• Log P: 2.425369
• Molar Refractivity: 102.3933 cm^3
• Polarizability: 39.567013 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -4.53
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6