5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 655397
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-21-10-15(18(24)22-13)19(25)23-7-3-6-20(2,11-23)9-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: PMYYMVHEULEMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5133932
• LogD (pH = 7.4): 1.504214
• Log P: 1.5135145
• Molar Refractivity: 98.5142 cm^3
• Polarizability: 38.20834 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -5.49
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3