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

• ChemBase ID: 751250
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c18-14-3-1-12(2-4-14)9-13-5-7-20(8-6-13)17(22)16-10-15(21)11-19-16/h1-4,13,15-16,19,21H,5-11H2/t15-,16+/m1/s1
• InChIKey: JBSMGCUQTKYHOO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.842038
• LogD (pH = 7.4): -0.48055753
• Log P: 1.2540303
• Molar Refractivity: 82.6008 cm^3
• Polarizability: 32.07843 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3