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

• ChemBase ID: 329124
• Molecular Formular: C24H30F3N3O
• Molecular Mass: 433.5097096
• Monoisotopic Mass: 433.23409726
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCc3ncccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCc1ccccn1
• InChI: InChI=1S/C24H30F3N3O/c1-29(23(31)9-8-22-7-2-3-13-28-22)18-20-11-15-30(16-12-20)14-10-19-5-4-6-21(17-19)24(25,26)27/h2-7,13,17,20H,8-12,14-16,18H2,1H3
• InChIKey: VCYMNQSQPOLVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5106324
• LogD (pH = 7.4): 2.1731992
• Log P: 3.7306056
• Molar Refractivity: 116.6119 cm^3
• Polarizability: 44.0 Å^3
• Polar Surface Area: 36.44 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: 3.29
• LOG S: -5.35
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8