1-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 488680
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(c3n(ccn3)CC)CC2)ccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C20H25N5O2/c1-2-23-12-8-21-18(23)15-6-10-24(11-7-15)19(26)16-4-3-5-17(14-16)25-13-9-22-20(25)27/h3-5,8,12,14-15H,2,6-7,9-11,13H2,1H3,(H,22,27)
• InChIKey: XAUDKYDAVDQTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.52
• LOG S: -2.75
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.2638947
• LogD (pH = 7.4): 0.91560024
• Log P: 0.9464012
• Molar Refractivity: 103.3501 cm^3
• Polarizability: 38.79162 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1