2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase ID: 653570
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H21ClN2O3/c1-10-6-12(16)2-3-14(10)21-9-15(20)18-7-11-4-5-17-8-13(11)19/h2-3,6,11,13,17,19H,4-5,7-9H2,1H3,(H,18,20)/t11-,13+/m0/s1
• InChIKey: BMHLMIKUWQQSIA-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• Synonyms: 2-(4-chloro-2-methylphenoxy)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.261555
• LogD (pH = 7.4): -1.1054875
• Log P: 0.89876944
• Molar Refractivity: 81.4078 cm^3
• Polarizability: 32.022022 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -2.65
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5