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

• ChemBase ID: 765129
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-19(8-13-3-4-15-16(7-13)26-12-25-15)5-2-6-22(10-19)18(24)14-9-20-11-21-17(14)23/h3-4,7,9,11H,2,5-6,8,10,12H2,1H3,(H,20,21,23)
• InChIKey: TXPBGMGDANNHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.464725
• LogD (pH = 7.4): 1.4580942
• Log P: 1.4648159
• Molar Refractivity: 94.0237 cm^3
• Polarizability: 36.37397 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: 1.11
• LOG S: -4.4
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3