3-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one

• ChemBase ID: 333597
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)C(C(=O)N2CCC(Cn3cncc3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c25-19(18-8-12-24(20(18)26)17-4-2-1-3-5-17)23-10-6-16(7-11-23)14-22-13-9-21-15-22/h1-5,9,13,15-16,18H,6-8,10-12,14H2
• InChIKey: RHFSVUZAHIVTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
• Synonyms: 3-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069741
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5201747
• LogD (pH = 7.4): 0.9843787
• Log P: 1.0528029
• Molar Refractivity: 99.03 cm^3
• Polarizability: 37.866173 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.6
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4