2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase ID: 688117
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(cc(o1)CN1C(CCn2c(ncc2)C)CCCC1)c1ncccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-16-21-10-13-24(16)12-8-17-6-3-5-11-25(17)15-18-14-20(23-26-18)19-7-2-4-9-22-19/h2,4,7,9-10,13-14,17H,3,5-6,8,11-12,15H2,1H3
• InChIKey: YQTTVUZSVSIMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• Synonyms: 2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-3-isoxazolyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.686736
• LogD (pH = 7.4): 0.7626438
• Log P: 2.4005272
• Molar Refractivity: 101.2143 cm^3
• Polarizability: 40.00163 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -1.42
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6