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

• ChemBase ID: 498041
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c17-11-1-3-13(4-2-11)22-14-5-7-19(8-6-14)16(21)15-9-12(20)10-18-15/h1-4,12,14-15,18,20H,5-10H2/t12-,15+/m1/s1
• InChIKey: PLZULBCRDRJNFW-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4442418
• LogD (pH = 7.4): -1.0827606
• Log P: 0.6518264
• Molar Refractivity: 83.7868 cm^3
• Polarizability: 33.21168 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: 1.05
• LOG S: -2.46
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3