3,5-dichloro-4-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 376441
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: c1(n(ccn1)CC1OCCCC1)c1c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1c1nccn1CC1CCCCO1)Cl
• InChI: InChI=1S/C14H15Cl2N3O/c15-11-7-17-8-12(16)13(11)14-18-4-5-19(14)9-10-3-1-2-6-20-10/h4-5,7-8,10H,1-3,6,9H2
• InChIKey: LWRCXGYRTIHWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 3,5-dichloro-4-[1-(oxan-2-ylmethyl)imidazol-2-yl]pyridine
• Synonyms: 3,5-dichloro-4-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazol-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6271408
• LogD (pH = 7.4): 2.9499238
• Log P: 2.9567966
• Molar Refractivity: 89.3195 cm^3
• Polarizability: 31.274803 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -2.89
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3