5-{2-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 401263
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-17(12-16-19(27)23-20(28)22-16)24-9-6-15(7-10-24)18-21-8-11-25(18)13-14-4-2-1-3-5-14/h1-5,8,11,15-16H,6-7,9-10,12-13H2,(H2,22,23,27,28)
• InChIKey: NLLUMBLMUYFWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 5-{2-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.626252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32172582
• LogD (pH = 7.4): 0.30890253
• Log P: 0.33958745
• Molar Refractivity: 101.892 cm^3
• Polarizability: 39.12194 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.38
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5