(3R,5S)-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 864479
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O3/c1-12-2-4-14(5-3-12)22-15-6-8-19(9-7-15)17(21)16-10-13(20)11-18-16/h2-5,13,15-16,18,20H,6-11H2,1H3/t13-,16+/m1/s1
• InChIKey: BIXQGEVPAOFBQJ-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.534865
• LogD (pH = 7.4): -1.1733838
• Log P: 0.5612031
• Molar Refractivity: 84.0232 cm^3
• Polarizability: 33.085236 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.12
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3