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

• ChemBase ID: 330426
• Molecular Formular: C31H30F3N5O3
• Molecular Mass: 577.5968096
• Monoisotopic Mass: 577.23007451
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C31H30F3N5O3/c32-31(33,34)23-5-1-6-24(18-23)36-14-16-38(17-15-36)28(40)22-9-12-37(13-10-22)26-8-2-7-25-27(26)30(42)39(29(25)41)20-21-4-3-11-35-19-21/h1-8,11,18-19,22H,9-10,12-17,20H2
• InChIKey: LRLWINKHQNNFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7891834
• LogD (pH = 7.4): 3.8605428
• Log P: 3.861552
• Molar Refractivity: 153.6156 cm^3
• Polarizability: 55.77064 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -6.83
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 5