1-(1-benzoxepine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 519540
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H17NO5/c19-15(18-8-6-17(22,7-9-18)16(20)21)13-5-10-23-14-4-2-1-3-12(14)11-13/h1-5,10-11,22H,6-9H2,(H,20,21)
• InChIKey: XRGKQNWXKTXAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.448442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4643118
• LogD (pH = 7.4): -2.813181
• Log P: 0.5770112
• Molar Refractivity: 83.706 cm^3
• Polarizability: 31.776283 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: -0.03
• LOG S: -1.47
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2