2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 724317
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H19NO4/c18-8-1-2-13-3-5-14(6-4-13)11-17-7-9-21-12-15(17)10-16(19)20/h3-6,15,18H,7-12H2,(H,19,20)
• InChIKey: GIOHDSMXVPKMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]morpholin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3063033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4765332
• LogD (pH = 7.4): -1.7480807
• Log P: -1.4777639
• Molar Refractivity: 76.5772 cm^3
• Polarizability: 30.26978 Å^3
• Polar Surface Area: 70.0 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: 1.03
• LOG S: -4.26
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6