(2S)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase ID: 691607
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)[C@H](c1ccccc1)O
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C20H23NO4/c1-24-17-9-5-6-10-18(17)25-16-11-13-21(14-12-16)20(23)19(22)15-7-3-2-4-8-15/h2-10,16,19,22H,11-14H2,1H3/t19-/m0/s1
• InChIKey: LONBRROTAOQTCN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: (2S)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-phenylethanone
• Synonyms: (1S)-2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.030785
• LogD (pH = 7.4): 2.0307813
• Log P: 2.030785
• Molar Refractivity: 94.7668 cm^3
• Polarizability: 37.102917 Å^3
• Polar Surface Area: 59.0 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: 2.83
• LOG S: -4.11
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5