3-({2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 326206
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-4-2-11-27(20)19-5-6-19)25-12-7-18(8-13-25)21-24-10-14-26(21)16-17-3-1-9-23-15-17/h1-4,9-11,14-15,18-19H,5-8,12-13,16H2
• InChIKey: LRLJDTSVPXUHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-[(2-{1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1363738
• LogD (pH = 7.4): 1.9343047
• Log P: 1.9651377
• Molar Refractivity: 108.2181 cm^3
• Polarizability: 40.930065 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.25
• LOG S: -1.73
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5