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

• ChemBase ID: 680967
• Molecular Formular: C29H33F3N4O3S
• Molecular Mass: 574.6575296
• Monoisotopic Mass: 574.2225466
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C29H33F3N4O3S/c30-29(31,32)27-8-1-2-9-28(27)40(37,38)36-13-10-25(11-14-36)39-26-7-3-5-23(19-26)21-34-15-17-35(18-16-34)22-24-6-4-12-33-20-24/h1-9,12,19-20,25H,10-11,13-18,21-22H2
• InChIKey: MKKGVUGNQRTHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5580208
• LogD (pH = 7.4): 3.2948735
• Log P: 3.8520055
• Molar Refractivity: 149.0157 cm^3
• Polarizability: 57.39933 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.18
• LOG S: -3.69
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7