4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 717547
• Molecular Formular: C32H31F3N4O4
• Molecular Mass: 592.6081496
• Monoisotopic Mass: 592.22974015
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C32H31F3N4O4/c33-32(34,35)24-6-1-5-23(18-24)31(43)11-16-38(17-12-31)28(40)22-9-14-37(15-10-22)26-8-2-7-25-27(26)30(42)39(29(25)41)20-21-4-3-13-36-19-21/h1-8,13,18-19,22,43H,9-12,14-17,20H2
• InChIKey: UAEDDLDCPIWZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-[4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929987
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0177355
• LogD (pH = 7.4): 3.0886104
• Log P: 3.0896137
• Molar Refractivity: 155.2935 cm^3
• Polarizability: 57.09929 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -7.86
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5