2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

• ChemBase ID: 678909
• Molecular Formular: C16H15ClF2N2O
• Molecular Mass: 324.7529064
• Monoisotopic Mass: 324.08409723
• SMILES: c1(c(cc(cc1F)Oc1ncccc1F)Cl)CN1CCCC1
• Canonical SMILES: Fc1cc(cc(c1CN1CCCC1)Cl)Oc1ncccc1F
• InChI: InChI=1S/C16H15ClF2N2O/c17-13-8-11(22-16-14(18)4-3-5-20-16)9-15(19)12(13)10-21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10H2
• InChIKey: OQLKOYXLMDTURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• IUPAC Traditional name: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• Synonyms: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5363102
• LogD (pH = 7.4): 3.9287527
• Log P: 4.086961
• Molar Refractivity: 81.7767 cm^3
• Polarizability: 31.036896 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -2.97
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4