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

• ChemBase ID: 777766
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]cc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H21N5O/c25-19(16-4-8-20-13-16)23-10-5-15(6-11-23)18-22-9-12-24(18)14-17-3-1-2-7-21-17/h1-4,7-9,12-13,15,20H,5-6,10-11,14H2
• InChIKey: OQVNPESGNPWOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6832143
• LogD (pH = 7.4): 1.4084666
• Log P: 1.4373679
• Molar Refractivity: 95.7105 cm^3
• Polarizability: 36.217033 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.61
• LOG S: -1.14
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4