(2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 328977
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(NC1CCN(Cc2cc(O)ccc2)CC1)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H26N2O3/c1-26-20(17-7-3-2-4-8-17)21(25)22-18-10-12-23(13-11-18)15-16-6-5-9-19(24)14-16/h2-9,14,18,20,24H,10-13,15H2,1H3,(H,22,25)/t20-/m0/s1
• InChIKey: NEAHOGPYFTZMJO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: (2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide
• Synonyms: (2S)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4375725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023110554
• LogD (pH = 7.4): 1.7305263
• Log P: 2.2215817
• Molar Refractivity: 102.2185 cm^3
• Polarizability: 39.790638 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6