1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase ID: 489442
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-20-18(25-21-13)10-14-6-8-22(9-7-14)19(23)16-11-15-4-2-3-5-17(15)24-12-16/h2-5,14,16H,6-12H2,1H3
• InChIKey: GQASJHLRFNPWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2671247
• LogD (pH = 7.4): 2.2671251
• Log P: 2.2671251
• Molar Refractivity: 94.1858 cm^3
• Polarizability: 35.581886 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3