(3R,5R)-5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 615398
• Molecular Formular: C16H22FN3O2
• Molecular Mass: 307.3631832
• Monoisotopic Mass: 307.16960518
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CC1)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O2/c17-13-3-1-12(2-4-13)11-19-5-7-20(8-6-19)16(22)15-9-14(21)10-18-15/h1-4,14-15,18,21H,5-11H2/t14-,15-/m1/s1
• InChIKey: WWFIJPKPZJOFSR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5R)-5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R,5R)-5-{[4-(4-fluorobenzyl)piperazin-1-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.8769 cm^3
• Polarizability: 31.844582 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6022432
• LogD (pH = 7.4): -1.6417083
• Log P: 0.10986513

供应商提供(Chembridge)

• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.45