1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 376215
• Molecular Formular: C27H34F2N4OS
• Molecular Mass: 500.6468664
• Monoisotopic Mass: 500.24213917
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1ccc(cc1)F
• InChI: InChI=1S/C27H34F2N4OS/c1-30-12-10-21(11-13-30)33-19-23(35-22-8-6-20(28)7-9-22)18-26(33)27(34)32-16-14-31(15-17-32)25-5-3-2-4-24(25)29/h2-9,21,23,26H,10-19H2,1H3/t23-,26-/m0/s1
• InChIKey: OACNCZHCADGOJZ-OZXSUGGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-[(4S)-4-[(4-fluorophenyl)thio]-1-(1-methyl-4-piperidinyl)-L-prolyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7242801
• LogD (pH = 7.4): 1.8446939
• Log P: 3.6635985
• Molar Refractivity: 139.456 cm^3
• Polarizability: 53.122158 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -3.88
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5