1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-methyl-2-phenylpropan-1-one

• ChemBase ID: 772388
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,12-7-5-4-6-8-12)15(19)18-10-9-13(17)14(11-18)20-3/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: JYLAWHAWGSXLDY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-methyl-2-phenylpropan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-methyl-2-phenylpropan-1-one
• Synonyms: (3S*,4R*)-3-methoxy-1-(2-methyl-2-phenylpropanoyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4497138
• LogD (pH = 7.4): -0.35713834
• Log P: 1.5144138
• Molar Refractivity: 79.2868 cm^3
• Polarizability: 31.43951 Å^3
• Polar Surface Area: 55.56 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: 1.29
• LOG S: -2.32
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3