2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 823528
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O4/c20-17(24)12-22-7-5-21-18(22)14-2-1-6-23(11-14)19(25)13-3-4-15-16(10-13)27-9-8-26-15/h3-5,7,10,14H,1-2,6,8-9,11-12H2,(H2,20,24)
• InChIKey: YCFZRELCGJAEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52018887
• LogD (pH = 7.4): 0.08466545
• Log P: 0.109291874
• Molar Refractivity: 97.7284 cm^3
• Polarizability: 37.30803 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.42
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4