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

• ChemBase ID: 699183
• Molecular Formular: C20H29F3N2O2
• Molecular Mass: 386.4516696
• Monoisotopic Mass: 386.21811284
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CCOC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)9-12-27-2)14-17-6-4-10-25(15-17)11-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
• InChIKey: JNFMQEKYGMCLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3170479
• LogD (pH = 7.4): 1.2608579
• Log P: 2.8999014
• Molar Refractivity: 100.9237 cm^3
• Polarizability: 37.90578 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.49
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7