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

• ChemBase ID: 343585
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H25N5O/c28-22(20-5-3-12-27(20)19-6-7-19)25-13-8-17(9-14-25)21-24-11-15-26(21)16-18-4-1-2-10-23-18/h1-5,10-12,15,17,19H,6-9,13-14,16H2
• InChIKey: WWUXIWOVWKLGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 2-[(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): 1.292456
• LogD (pH = 7.4): 2.0177083
• Log P: 2.0466096
• Molar Refractivity: 107.6959 cm^3
• Polarizability: 40.930943 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