2-butyl-6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 328707
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1c(cc(=O)[nH]c1CCCC)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCCCc1nc(cc(=O)[nH]1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H29N3O3/c1-2-3-4-21-23-18(14-22(26)24-21)17-7-9-25(10-8-17)15-16-5-6-19-20(13-16)28-12-11-27-19/h5-6,13-14,17H,2-4,7-12,15H2,1H3,(H,23,24,26)
• InChIKey: BMRJLCDZCVNKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-butyl-6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-3H-pyrimidin-4-one
• Synonyms: 2-butyl-6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.326894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23645678
• LogD (pH = 7.4): 1.5072426
• Log P: 2.3668332
• Molar Refractivity: 110.0882 cm^3
• Polarizability: 42.177673 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.69
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6