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

• ChemBase ID: 791531
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3c(OCCC3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCCO2)n1cccn1
• InChI: InChI=1S/C19H21N3O4/c23-17(15-4-5-16-14(13-15)3-1-12-26-16)21-10-6-19(7-11-21,18(24)25)22-9-2-8-20-22/h2,4-5,8-9,13H,1,3,6-7,10-12H2,(H,24,25)
• InChIKey: UOMGULVIFDVRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3933704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5744288
• LogD (pH = 7.4): -1.868389
• Log P: 1.3514224
• Molar Refractivity: 105.8524 cm^3
• Polarizability: 35.845512 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: 1.83
• LOG S: -3.35
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3