1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 583283
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccc2c(c1)CCCO2)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-24-11-8-19(18(22)23)7-3-9-20(13-19)17(21)15-5-6-16-14(12-15)4-2-10-25-16/h5-6,12H,2-4,7-11,13H2,1H3,(H,22,23)
• InChIKey: OYVAEUFDGLKKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.92461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45207837
• LogD (pH = 7.4): -1.1666359
• Log P: 2.034073
• Molar Refractivity: 93.3134 cm^3
• Polarizability: 35.652435 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.35
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5