6-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 499519
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O4/c1-11-19-14(9-17(22)20-11)12-4-6-21(7-5-12)18(23)13-2-3-15-16(8-13)25-10-24-15/h2-3,8-9,12H,4-7,10H2,1H3,(H,19,20,22)
• InChIKey: WUFBYKSUDVFZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2563536
• LogD (pH = 7.4): 2.2563548
• Log P: 2.2563655
• Molar Refractivity: 90.6675 cm^3
• Polarizability: 34.33232 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.67
• LOG S: -2.43
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2