(1R,3S)-3-amino-N-[3-(4-chlorophenyl)propyl]cyclohexane-1-carboxamide

• ChemBase ID: 559335
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: C(=O)([C@H]1C[C@@H](N)CCC1)NCCCc1ccc(Cl)cc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O/c17-14-8-6-12(7-9-14)3-2-10-19-16(20)13-4-1-5-15(18)11-13/h6-9,13,15H,1-5,10-11,18H2,(H,19,20)/t13-,15+/m1/s1
• InChIKey: JZNXTYBGYZYEMB-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-[3-(4-chlorophenyl)propyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-[3-(4-chlorophenyl)propyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-[3-(4-chlorophenyl)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14948773
• LogD (pH = 7.4): 0.25436473
• Log P: 2.8750372
• Molar Refractivity: 82.6652 cm^3
• Polarizability: 32.608124 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.54
• LOG S: -3.52
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5