(2R)-2-amino-3-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 502668
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)[C@H](N)COC
• Canonical SMILES: COC[C@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)N
• InChI: InChI=1S/C16H24N2O4/c1-20-11-15(17)16(19)18-9-7-14(8-10-18)22-13-5-3-12(21-2)4-6-13/h3-6,14-15H,7-11,17H2,1-2H3/t15-/m1/s1
• InChIKey: DBBOQFLUYKNWNZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one
• Synonyms: (2R)-3-methoxy-1-[4-(4-methoxyphenoxy)-1-piperidinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.196497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0200667
• LogD (pH = 7.4): -0.34606108
• Log P: 0.15245469
• Molar Refractivity: 82.8552 cm^3
• Polarizability: 32.809494 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.0
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 6