1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 848949
• Molecular Formular: C21H26F3N5O
• Molecular Mass: 421.4592496
• Monoisotopic Mass: 421.20894514
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O/c1-26-19(7-8-25-26)20(30)29-9-3-6-18(15-29)28-12-10-27(11-13-28)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,7-8,14,18H,3,6,9-13,15H2,1H3
• InChIKey: AOYIDDZUHJFTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80911976
• LogD (pH = 7.4): 2.4103472
• Log P: 2.7193968
• Molar Refractivity: 121.4633 cm^3
• Polarizability: 40.185253 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.8
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3