2-(1-benzothiophen-7-yl)-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase ID: 708462
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(c2sccc2ccc1)C(N1CCC(CC1)O)C(=O)O
• Canonical SMILES: OC1CCN(CC1)C(c1cccc2c1scc2)C(=O)O
• InChI: InChI=1S/C15H17NO3S/c17-11-4-7-16(8-5-11)13(15(18)19)12-3-1-2-10-6-9-20-14(10)12/h1-3,6,9,11,13,17H,4-5,7-8H2,(H,18,19)
• InChIKey: GYECIYYPOPCXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-7-yl)-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC Traditional name: 1-benzothiophen-7-yl(4-hydroxypiperidin-1-yl)acetic acid
• Synonyms: 1-benzothien-7-yl(4-hydroxypiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0854847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93007
• LogD (pH = 7.4): -0.9316009
• Log P: -0.9300211
• Molar Refractivity: 77.495 cm^3
• Polarizability: 31.304617 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -5.89
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3