4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 671247
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c21-15(20-6-3-17(24,4-7-20)16(22)23)14(13-2-1-5-18-12-13)19-8-10-25-11-9-19/h1-2,5,12,14,24H,3-4,6-11H2,(H,22,23)
• InChIKey: INERUBNTVDDPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[morpholin-4-yl(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6965659
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.311817
• LogD (pH = 7.4): -4.535594
• Log P: -3.0736158
• Molar Refractivity: 88.8125 cm^3
• Polarizability: 34.71677 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.48
• LOG S: -0.49
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 4