4-(1-benzyl-1H-imidazol-2-yl)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 854504
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-7-4-13-27(21)20-8-9-20)25-14-10-19(11-15-25)22-24-12-16-26(22)17-18-5-2-1-3-6-18/h1-7,12-13,16,19-20H,8-11,14-15,17H2
• InChIKey: UECRJQCLAIYLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(1-cyclopropylpyrrole-2-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5215297
• LogD (pH = 7.4): 3.1546726
• Log P: 3.18281
• Molar Refractivity: 110.375 cm^3
• Polarizability: 41.829292 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.24
• LOG S: -2.99
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5