4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase ID: 708225
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C18H21N3O3/c1-22-16-9-18-17(23-12-24-18)8-14(16)10-21-6-3-13(4-7-21)15-2-5-19-11-20-15/h2,5,8-9,11,13H,3-4,6-7,10,12H2,1H3
• InChIKey: QYZZKAKZYABOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC Traditional name: 4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidine
• Synonyms: 4-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.29312745
• LogD (pH = 7.4): 1.4029216
• Log P: 1.8577667
• Molar Refractivity: 89.8828 cm^3
• Polarizability: 34.885265 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -1.49
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4