1-(azepan-1-yl)-4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase ID: 556398
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: c1(C2CN(C(=O)CCC(=O)N3CCCCCC3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-2-3-13-25-17-12-23-22(25)19-9-8-16-26(18-19)21(28)11-10-20(27)24-14-6-4-5-7-15-24/h12,17,19H,2-11,13-16,18H2,1H3
• InChIKey: XGLAHTGWJNFECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• Synonyms: 1-{4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-4-oxobutanoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4873161
• LogD (pH = 7.4): 2.1261325
• Log P: 2.1550503
• Molar Refractivity: 111.3192 cm^3
• Polarizability: 43.01239 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.51
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7