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

• ChemBase ID: 721470
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2OCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-4-2-12-25-17)22-9-5-16(6-10-22)18-21-8-11-23(18)14-15-3-1-7-20-13-15/h1,3,7-8,11,13,16-17H,2,4-6,9-10,12,14H2/t17-/m1/s1
• InChIKey: KRFYPIZVISFNGS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• Synonyms: 3-[(2-{1-[(2R)-tetrahydro-2-furanylcarbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.03670584
• LogD (pH = 7.4): 0.8346366
• Log P: 0.86546963
• Molar Refractivity: 94.5431 cm^3
• Polarizability: 36.463886 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.17
• LOG S: -1.55
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4