1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 861856
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2cc3c(OCCC3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCCO2)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c23-17(15-3-4-16-14(12-15)2-1-11-26-16)21-8-5-19(6-9-21,18(24)25)22-10-7-20-13-22/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2,(H,24,25)
• InChIKey: HWJPZBAPHFEVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3426383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37905434
• LogD (pH = 7.4): -0.33571443
• Log P: 0.3995895
• Molar Refractivity: 94.8005 cm^3
• Polarizability: 35.850845 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.04
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3