(3R,5S)-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 849401
• Molecular Formular: C15H19Cl2N3O2
• Molecular Mass: 344.23626
• Monoisotopic Mass: 343.08543222
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2N3O2/c16-12-2-1-10(7-13(12)17)19-3-5-20(6-4-19)15(22)14-8-11(21)9-18-14/h1-2,7,11,14,18,21H,3-6,8-9H2/t11-,14+/m1/s1
• InChIKey: OSWPZTHGDDEYFE-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7541652
• LogD (pH = 7.4): -0.3926238
• Log P: 1.3418996
• Molar Refractivity: 87.156 cm^3
• Polarizability: 33.7676 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -2.51
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2