methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase ID: 313710
• Molecular Formular: C23H33F3N4
• Molecular Mass: 422.5301296
• Monoisotopic Mass: 422.26573174
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H33F3N4/c1-18(2)30-17-21(13-27-30)15-28(3)14-20-7-5-10-29(16-20)11-9-19-6-4-8-22(12-19)23(24,25)26/h4,6,8,12-13,17-18,20H,5,7,9-11,14-16H2,1-3H3
• InChIKey: CWQZGJKLPUCHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC Traditional name: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55424964
• LogD (pH = 7.4): 2.101856
• Log P: 4.535832
• Molar Refractivity: 128.1831 cm^3
• Polarizability: 43.762768 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.42
• LOG S: -4.99
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7