1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-methoxypyrrolidine

• ChemBase ID: 620164
• Molecular Formular: C20H24FNO3
• Molecular Mass: 345.4078632
• Monoisotopic Mass: 345.17402185
• SMILES: N1(Cc2cc(OCc3cc(F)ccc3)c(cc2)OC)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(c(c1)OCc1cccc(c1)F)OC
• InChI: InChI=1S/C20H24FNO3/c1-23-18-8-9-22(13-18)12-15-6-7-19(24-2)20(11-15)25-14-16-4-3-5-17(21)10-16/h3-7,10-11,18H,8-9,12-14H2,1-2H3
• InChIKey: HZSHCBZZJKNKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-methoxypyrrolidine
• IUPAC Traditional name: 1-({3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-methoxypyrrolidine
• Synonyms: 1-{3-[(3-fluorobenzyl)oxy]-4-methoxybenzyl}-3-methoxypyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81745625
• LogD (pH = 7.4): 2.5889103
• Log P: 3.3677015
• Molar Refractivity: 95.9662 cm^3
• Polarizability: 37.14284 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.07
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7