1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine

• ChemBase ID: 775590
• Molecular Formular: C19H26F2N4O
• Molecular Mass: 364.4327464
• Monoisotopic Mass: 364.20746791
• SMILES: c1(c2n(ccn2)CCN2CCN(CC2)C(C)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nccn1CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H26F2N4O/c1-14(2)24-9-6-23(7-10-24)8-11-25-5-4-22-19(25)18-16(20)12-15(26-3)13-17(18)21/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: JQTRPNUHVZVYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]ethyl}-4-isopropylpiperazine
• Synonyms: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41918224
• LogD (pH = 7.4): 1.4696331
• Log P: 2.8701017
• Molar Refractivity: 109.1437 cm^3
• Polarizability: 38.076717 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.07
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6