1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 698966
• Molecular Formular: C19H29FN2O
• Molecular Mass: 320.4447632
• Monoisotopic Mass: 320.22639178
• SMILES: c1(c(c(F)ccc1)OC)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: COc1c(cccc1F)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H29FN2O/c1-15(22-10-3-4-11-22)16-8-12-21(13-9-16)14-17-6-5-7-18(20)19(17)23-2/h5-7,15-16H,3-4,8-14H2,1-2H3
• InChIKey: MIGILEVIMVSYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-(3-fluoro-2-methoxybenzyl)-4-(1-pyrrolidin-1-ylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3822477
• LogD (pH = 7.4): -0.33456677
• Log P: 3.2094526
• Molar Refractivity: 93.5092 cm^3
• Polarizability: 36.185455 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -3.36
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5