1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase ID: 328945
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)COc1ncnc2c1cccc2
• InChI: InChI=1S/C23H21N3O5/c27-21(12-29-23-17-5-1-2-6-18(17)24-13-25-23)26-9-3-4-16(11-26)22(28)15-7-8-19-20(10-15)31-14-30-19/h1-2,5-8,10,13,16H,3-4,9,11-12,14H2
• InChIKey: IMEUAJPSCPVJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• Synonyms: 1,3-benzodioxol-5-yl{1-[(4-quinazolinyloxy)acetyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.152401
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5863628
• LogD (pH = 7.4): 2.5867276
• Log P: 2.5867321
• Molar Refractivity: 111.0893 cm^3
• Polarizability: 44.06351 Å^3
• Polar Surface Area: 90.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.27
• LOG S: -2.88
• Polar Surface Area: 90.85 Å^2
• Rotatable Bonds: 5