(furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase ID: 823193
• Molecular Formular: C21H27F3N2O
• Molecular Mass: 380.4470896
• Monoisotopic Mass: 380.20754815
• SMILES: C(c1cc(CCN2CC(CN(Cc3occc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccco1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O/c1-25(16-20-8-4-12-27-20)14-18-6-3-10-26(15-18)11-9-17-5-2-7-19(13-17)21(22,23)24/h2,4-5,7-8,12-13,18H,3,6,9-11,14-16H2,1H3
• InChIKey: YROHGKAOEWGSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• Synonyms: (2-furylmethyl)methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7787859
• LogD (pH = 7.4): 1.9309962
• Log P: 4.3948355
• Molar Refractivity: 102.5032 cm^3
• Polarizability: 38.397167 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -3.63
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 7