(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 847330
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C21H26N2O4/c1-26-19-4-2-3-5-20(19)27-17-10-12-23(13-11-17)21(25)18(22)14-15-6-8-16(24)9-7-15/h2-9,17-18,24H,10-14,22H2,1H3/t18-/m0/s1
• InChIKey: OPRYFUYMVZPEGD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• Synonyms: 4-{(2S)-2-amino-3-[4-(2-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5010187
• LogD (pH = 7.4): 1.1890178
• Log P: 1.7488998
• Molar Refractivity: 103.1602 cm^3
• Polarizability: 40.46046 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -3.46
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6