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

• ChemBase ID: 659009
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(c2cc(ncn2)COC)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-24-10-15-8-18(21-11-20-15)22-6-2-3-14(9-22)19(23)13-4-5-16-17(7-13)26-12-25-16/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3
• InChIKey: VQGMJTHVCPWBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26839
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.295793
• LogD (pH = 7.4): 2.315716
• Log P: 2.3159761
• Molar Refractivity: 96.3212 cm^3
• Polarizability: 36.508278 Å^3
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -2.72
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 5