(3S,4R)-1-[(2,3-dichlorophenyl)methyl]-3-methoxypiperidin-4-amine

• ChemBase ID: 319686
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H18Cl2N2O/c1-18-12-8-17(6-5-11(12)16)7-9-3-2-4-10(14)13(9)15/h2-4,11-12H,5-8,16H2,1H3/t11-,12+/m1/s1
• InChIKey: JDYWZJRZOSXLJH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2,3-dichlorophenyl)methyl]-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-[(2,3-dichlorophenyl)methyl]-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-(2,3-dichlorobenzyl)-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2089407
• LogD (pH = 7.4): 0.047845386
• Log P: 2.2867415
• Molar Refractivity: 75.4404 cm^3
• Polarizability: 30.007608 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -2.03
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3