N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pent-4-enamide

• ChemBase ID: 422915
• Molecular Formular: C21H29F3N2O
• Molecular Mass: 382.4629696
• Monoisotopic Mass: 382.22319822
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCC=C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H29F3N2O/c1-3-4-8-20(27)25(2)16-18-10-13-26(14-11-18)12-9-17-6-5-7-19(15-17)21(22,23)24/h3,5-7,15,18H,1,4,8-14,16H2,2H3
• InChIKey: XWXWLBSORHRJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pent-4-enamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pent-4-enamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9073248
• LogD (pH = 7.4): 2.5243475
• Log P: 4.0811386
• Molar Refractivity: 103.7427 cm^3
• Polarizability: 38.75014 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.79
• LOG S: -4.67
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8