6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 688065
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=c1cc(CN2CCCC(C2)(C)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N3O2/c1-17(13-6-3-2-4-7-13)8-5-9-20(12-17)11-14-10-15(21)19-16(22)18-14/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H2,18,19,21,22)
• InChIKey: BLSXBIMRRHZJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8926456
• LogD (pH = 7.4): 0.8786657
• Log P: 1.5901564
• Molar Refractivity: 86.1656 cm^3
• Polarizability: 32.75082 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.19
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3