2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide

• ChemBase ID: 382803
• Molecular Formular: C18H26F3N3O
• Molecular Mass: 357.4137496
• Monoisotopic Mass: 357.20279713
• SMILES: C(c1cc(CCN2CC(CN(CC(=O)N)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)N)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c1-23(13-17(22)25)11-15-5-3-8-24(12-15)9-7-14-4-2-6-16(10-14)18(19,20)21/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3,(H2,22,25)
• InChIKey: NLPIUILAFPRGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide
• IUPAC Traditional name: 2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetamide
• Synonyms: N~2~-methyl-N~2~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.509502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2480464
• LogD (pH = 7.4): -0.0058257016
• Log P: 2.2811565
• Molar Refractivity: 93.4065 cm^3
• Polarizability: 35.041813 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.6
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 8