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

• ChemBase ID: 549266
• Molecular Formular: C17H27FN2O
• Molecular Mass: 294.4074832
• Monoisotopic Mass: 294.21074171
• SMILES: N1(Cc2cc(c(cc2)F)OC)C(CCN(C)C)CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H27FN2O/c1-19(2)11-9-15-6-4-5-10-20(15)13-14-7-8-16(18)17(12-14)21-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3
• InChIKey: SPERMWRDDNCIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• Synonyms: 2-[1-(4-fluoro-3-methoxybenzyl)-2-piperidinyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9400635
• LogD (pH = 7.4): 0.4788047
• Log P: 2.8884108
• Molar Refractivity: 85.977 cm^3
• Polarizability: 33.23039 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.71
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6