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

• ChemBase ID: 514597
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H25N3O4/c1-13-10-14(2)22-20(25)19(13)21(26)24-7-3-4-16(12-24)23-15-5-6-17-18(11-15)28-9-8-27-17/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3,(H,22,25)
• InChIKey: QIRFWAHLMRHOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81688446
• LogD (pH = 7.4): 0.9412129
• Log P: 0.94314456
• Molar Refractivity: 108.2877 cm^3
• Polarizability: 40.2149 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.64
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 3