N-(propan-2-yl)-3-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propanamide

• ChemBase ID: 375544
• Molecular Formular: C22H33F3N4O
• Molecular Mass: 426.5188296
• Monoisotopic Mass: 426.26064636
• SMILES: C(c1cc(N2CCN(C3CN(CCC(=O)NC(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)CCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H33F3N4O/c1-17(2)26-21(30)8-10-27-9-4-7-20(16-27)29-13-11-28(12-14-29)19-6-3-5-18(15-19)22(23,24)25/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,26,30)
• InChIKey: RDPJDHXGVVVUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)propanamide
• Synonyms: N-isopropyl-3-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.132158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33266518
• LogD (pH = 7.4): 1.22639
• Log P: 3.1955793
• Molar Refractivity: 114.411 cm^3
• Polarizability: 42.877655 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.96
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7