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

• ChemBase ID: 478695
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC(n1ccnc1CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C18H26N4O/c1-15(2)22-10-8-20-18(22)13-21-9-4-6-17(12-21)23-14-16-5-3-7-19-11-16/h3,5,7-8,10-11,15,17H,4,6,9,12-14H2,1-2H3
• InChIKey: IGTCJJJYNGVYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31768692
• LogD (pH = 7.4): 1.6397954
• Log P: 1.7917877
• Molar Refractivity: 91.657 cm^3
• Polarizability: 35.656055 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -0.75
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6