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

• ChemBase ID: 625552
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c23-17(15-11-14-3-1-2-4-16(14)26-12-15)21-8-5-19(6-9-21,18(24)25)22-10-7-20-13-22/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,24,25)
• InChIKey: UDOTVOKEAGLRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4776897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10135777
• LogD (pH = 7.4): -0.6141326
• Log P: 0.12338192
• Molar Refractivity: 93.6302 cm^3
• Polarizability: 36.135178 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: 1.48
• LOG S: -3.06
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3