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

• ChemBase ID: 395055
• Molecular Formular: C22H31F3N2O
• Molecular Mass: 396.4895496
• Monoisotopic Mass: 396.23884828
• SMILES: C(c1cc(CCN2CC(CN(C(=O)C3CCCC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C1CCCC1
• InChI: InChI=1S/C22H31F3N2O/c1-26(21(28)19-8-2-3-9-19)15-18-7-5-12-27(16-18)13-11-17-6-4-10-20(14-17)22(23,24)25/h4,6,10,14,18-19H,2-3,5,7-9,11-13,15-16H2,1H3
• InChIKey: FOAUJIYKAKWGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]cyclopentanecarboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2889938
• LogD (pH = 7.4): 2.8669002
• Log P: 4.505944
• Molar Refractivity: 106.3721 cm^3
• Polarizability: 40.11416 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.16
• LOG S: -4.89
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6