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

• ChemBase ID: 365923
• Molecular Formular: C26H31F3N2O
• Molecular Mass: 444.5323496
• Monoisotopic Mass: 444.23884828
• SMILES: C1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)(CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O/c1-30(24(32)25(13-14-25)22-7-3-2-4-8-22)19-21-11-16-31(17-12-21)15-10-20-6-5-9-23(18-20)26(27,28)29/h2-9,18,21H,10-17,19H2,1H3
• InChIKey: PEUFCDQDPKIALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0912542
• LogD (pH = 7.4): 3.708277
• Log P: 5.265068
• Molar Refractivity: 121.8649 cm^3
• Polarizability: 45.982887 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.8
• LOG S: -6.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7