3-ethyl-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 767376
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-18(17(23)24)8-5-9-20(11-18)16(22)14-10-19-15(21)13-7-4-3-6-12(13)14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,19,21)(H,23,24)
• InChIKey: KVKKMGOEGGUHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.98805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16433582
• LogD (pH = 7.4): -1.4806008
• Log P: 1.6853275
• Molar Refractivity: 88.3805 cm^3
• Polarizability: 33.542606 Å^3
• Polar Surface Area: 86.71 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: 1.35
• LOG S: -2.75
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3