2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 363888
• Molecular Formular: C30H29F4N5OS
• Molecular Mass: 583.6427728
• Monoisotopic Mass: 583.20289445
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C30H29F4N5OS/c31-23-8-1-4-11-26(23)37-12-14-38(15-13-37)28(40)27-17-22(41-29-35-24-9-2-3-10-25(24)36-29)19-39(27)18-20-6-5-7-21(16-20)30(32,33)34/h1-11,16,22,27H,12-15,17-19H2,(H,35,36)/t22-,27+/m1/s1
• InChIKey: JUNIYDBHBRARDN-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-({(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5523553
• LogD (pH = 7.4): 5.9227037
• Log P: 6.0669203
• Molar Refractivity: 152.7586 cm^3
• Polarizability: 58.34564 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.59
• LOG S: -7.66
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6