2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine

• ChemBase ID: 507603
• Molecular Formular: C16H17ClF2N4O
• Molecular Mass: 354.7821864
• Monoisotopic Mass: 354.1058953
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1ncc(cn1)F)Cl
• InChI: InChI=1S/C16H17ClF2N4O/c1-24-14-3-2-13(17)12(15(14)19)10-22-4-6-23(7-5-22)16-20-8-11(18)9-21-16/h2-3,8-9H,4-7,10H2,1H3
• InChIKey: YMUTYBBADXRRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• IUPAC Traditional name: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• Synonyms: 2-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]-5-fluoropyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7610102
• LogD (pH = 7.4): 3.1323824
• Log P: 3.1399353
• Molar Refractivity: 89.4604 cm^3
• Polarizability: 33.12716 Å^3
• Polar Surface Area: 41.49 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: 2.54
• LOG S: -2.95
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4