4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-1-methylpiperidine

• ChemBase ID: 547717
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(c2c(c(c(cc2)OC)OC)Cl)n(C2CCN(CC2)C)ccn1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)c1nccn1C1CCN(CC1)C
• InChI: InChI=1S/C17H22ClN3O2/c1-20-9-6-12(7-10-20)21-11-8-19-17(21)13-4-5-14(22-2)16(23-3)15(13)18/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: XVGTUTMZXJHKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[2-(2-chloro-3,4-dimethoxyphenyl)imidazol-1-yl]-1-methylpiperidine
• Synonyms: 4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1879754
• LogD (pH = 7.4): 0.64778376
• Log P: 2.4187305
• Molar Refractivity: 102.1934 cm^3
• Polarizability: 36.11302 Å^3
• Polar Surface Area: 39.52 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: 2.69
• LOG S: -2.94
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4