1-(pyridin-2-yl)-4-{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine

• ChemBase ID: 354088
• Molecular Formular: C29H31F3N4O2
• Molecular Mass: 524.5772496
• Monoisotopic Mass: 524.23991091
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H31F3N4O2/c30-29(31,32)26-9-2-1-8-25(26)28(37)36-14-11-23(12-15-36)38-24-7-5-6-22(20-24)21-34-16-18-35(19-17-34)27-10-3-4-13-33-27/h1-10,13,20,23H,11-12,14-19,21H2
• InChIKey: CDBPZROSRZBVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-4-{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(pyridin-2-yl)-4-{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine
• Synonyms: 1-(2-pyridinyl)-4-[3-({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.782396
• LogD (pH = 7.4): 4.5445247
• Log P: 4.8577194
• Molar Refractivity: 142.1356 cm^3
• Polarizability: 52.715355 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -6.31
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6