1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 757948
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C15H17NO5/c17-13(11-3-1-2-10-4-9-21-12(10)11)16-7-5-15(20,6-8-16)14(18)19/h1-3,20H,4-9H2,(H,18,19)
• InChIKey: CWPDINPDFFAAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1710014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.126863
• LogD (pH = 7.4): -3.2727642
• Log P: 0.17764553
• Molar Refractivity: 74.5513 cm^3
• Polarizability: 28.26733 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -0.9
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2