3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 846388
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C(CC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-6-2-4-12(8-14)10-21-7-3-5-13(11-21)20-15(22)9-16(17,18)19/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,20,22)
• InChIKey: UKDGCJADGIRHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3,3,3-trifluoro-N-[1-(3-methoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.067641445
• LogD (pH = 7.4): 1.7818377
• Log P: 2.3093617
• Molar Refractivity: 81.2281 cm^3
• Polarizability: 30.687067 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -2.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4