N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide

• ChemBase ID: 649791
• Molecular Formular: C21H31F3N2O2
• Molecular Mass: 400.4782496
• Monoisotopic Mass: 400.2337629
• SMILES: C(CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)(F)(F)F
• Canonical SMILES: CCN(C(=O)CCC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H31F3N2O2/c1-3-26(20(27)9-11-21(22,23)24)16-18-7-5-12-25(15-18)13-10-17-6-4-8-19(14-17)28-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: AHSOYHPVSVFVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide
• IUPAC Traditional name: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)butanamide
• Synonyms: N-ethyl-4,4,4-trifluoro-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3462204
• LogD (pH = 7.4): 1.9835652
• Log P: 3.4935644
• Molar Refractivity: 105.0202 cm^3
• Polarizability: 39.73259 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -3.73
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7