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

• ChemBase ID: 343629
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-20-14-6-4-3-5-12(14)7-8-16(19)18-10-9-13(17)15(11-18)21-2/h3-6,13,15H,7-11,17H2,1-2H3/t13-,15+/m1/s1
• InChIKey: QBGDGURHIIISQA-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.261817
• LogD (pH = 7.4): -1.1692418
• Log P: 0.7023106
• Molar Refractivity: 81.2755 cm^3
• Polarizability: 32.117805 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.2
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5