N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine

• ChemBase ID: 372183
• Molecular Formular: C21H24F3N3O
• Molecular Mass: 391.4299696
• Monoisotopic Mass: 391.18714706
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H24F3N3O/c1-26(13-10-18-8-2-3-11-25-18)19-9-5-12-27(15-19)20(28)16-6-4-7-17(14-16)21(22,23)24/h2-4,6-8,11,14,19H,5,9-10,12-13,15H2,1H3
• InChIKey: TWCJNFXXLZCQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[3-(trifluoromethyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.55680954
• LogD (pH = 7.4): 2.3104682
• Log P: 3.4585812
• Molar Refractivity: 102.7667 cm^3
• Polarizability: 38.302296 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -4.36
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0