4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide

• ChemBase ID: 854213
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c18-12-4-6-13(7-5-12)23-17(8-10-19-11-9-17)16(22)20-14-2-1-3-15(14)21/h4-7,14-15,19,21H,1-3,8-11H2,(H,20,22)/t14-,15+/m0/s1
• InChIKey: CMRYOCSDXFAUBR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-[(1S,2R)-2-hydroxycyclopentyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691679
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7211144
• LogD (pH = 7.4): -0.710314
• Log P: 1.4660395
• Molar Refractivity: 88.1004 cm^3
• Polarizability: 35.04549 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.7
• LOG S: -3.12
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4