(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase ID: 827308
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)F)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H29FN2O2/c1-24-18-4-5-19(20)16(11-18)12-21-8-2-3-17(13-21)22-9-6-15(14-23)7-10-22/h4-5,11,15,17,23H,2-3,6-10,12-14H2,1H3
• InChIKey: ORGROUCCNGGJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• Synonyms: [1'-(2-fluoro-5-methoxybenzyl)-1,3'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -1.9
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 95.0529 cm^3
• Polarizability: 36.80828 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.46719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2470157
• LogD (pH = 7.4): 0.18153177
• Log P: 2.1625426