1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 500764
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(cc(cc3)OC)F)CC2)cccc1)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C24H29FN2O3/c1-29-20-9-8-18(22(25)16-20)17-26-14-10-19(11-15-26)30-23-7-3-2-6-21(23)24(28)27-12-4-5-13-27/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3
• InChIKey: VWLOZKJJITUHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(2-fluoro-4-methoxybenzyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4903541
• LogD (pH = 7.4): 3.016661
• Log P: 3.2556744
• Molar Refractivity: 115.6773 cm^3
• Polarizability: 44.089622 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.02
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5