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

• ChemBase ID: 372669
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)n(ccc1)C(C)C
• Canonical SMILES: CC(n1cccc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H27N5O/c1-17(2)27-12-5-8-20(27)22(28)26-11-4-7-19(16-26)21-24-10-13-25(21)15-18-6-3-9-23-14-18/h3,5-6,8-10,12-14,17,19H,4,7,11,15-16H2,1-2H3
• InChIKey: NZESHPRPVLLUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6140438
• LogD (pH = 7.4): 2.3996334
• Log P: 2.4288635
• Molar Refractivity: 110.0203 cm^3
• Polarizability: 41.657707 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: 0.41
• LOG S: -1.0
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5