(3R,5S)-5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 637022
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H21FN4O2/c18-11-1-2-13-14(7-11)21-16(20-13)10-3-5-22(6-4-10)17(24)15-8-12(23)9-19-15/h1-2,7,10,12,15,19,23H,3-6,8-9H2,(H,20,21)/t12-,15+/m1/s1
• InChIKey: VFQATWZRFAXMHV-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83238
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0902119
• LogD (pH = 7.4): -1.5208032
• Log P: 0.21729752
• Molar Refractivity: 86.3616 cm^3
• Polarizability: 34.624584 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.17
• LOG S: -3.08
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2