(1R,3S)-3-amino-N-methyl-N-[(4-phenoxyphenyl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 788925
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-23(21(24)17-6-5-7-18(22)14-17)15-16-10-12-20(13-11-16)25-19-8-3-2-4-9-19/h2-4,8-13,17-18H,5-7,14-15,22H2,1H3/t17-,18+/m1/s1
• InChIKey: JVGFUBANCKELCT-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23720099
• LogD (pH = 7.4): 0.6410553
• Log P: 3.261726
• Molar Refractivity: 99.6419 cm^3
• Polarizability: 39.248077 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.56
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5