3-ethyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 590352
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CN2Cc3c(OCC2)cccc3)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-19(18(23)24)8-5-9-21(14-19)17(22)13-20-10-11-25-16-7-4-3-6-15(16)12-20/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: VYHPJGHHFHOCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-ethyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8894713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47711936
• LogD (pH = 7.4): -1.1953593
• Log P: -0.47125834
• Molar Refractivity: 94.125 cm^3
• Polarizability: 36.747124 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -4.0
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4