4-(1H-imidazol-2-yl)-1-[3-(pyrrolidin-3-yl)benzoyl]piperidine

• ChemBase ID: 432623
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc(C2CNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H24N4O/c24-19(16-3-1-2-15(12-16)17-4-7-20-13-17)23-10-5-14(6-11-23)18-21-8-9-22-18/h1-3,8-9,12,14,17,20H,4-7,10-11,13H2,(H,21,22)
• InChIKey: UDPCNNCANMOOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[3-(pyrrolidin-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[3-(pyrrolidin-3-yl)benzoyl]piperidine
• Synonyms: 4-(1H-imidazol-2-yl)-1-[3-(3-pyrrolidinyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7230406
• LogD (pH = 7.4): -1.8000431
• Log P: 1.2839851
• Molar Refractivity: 94.8645 cm^3
• Polarizability: 36.1299 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.21
• LOG S: -2.7
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3