6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 646126
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N2O5/c1-21(2)12-16(24)11-19(28-21)20(25)23-7-3-4-15(13-23)22-14-5-6-17-18(10-14)27-9-8-26-17/h5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3
• InChIKey: WWKPUTBRWXYXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2949449
• LogD (pH = 7.4): 1.4102907
• Log P: 1.4119799
• Molar Refractivity: 106.141 cm^3
• Polarizability: 40.02874 Å^3
• Polar Surface Area: 77.1 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: 3.04
• LOG S: -4.06
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3