5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 740511
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3O4S/c1-16(12-6-3-2-4-7-12)8-5-9-19(11-16)24(22,23)13-10-17-15(21)18-14(13)20/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,18,20,21)
• InChIKey: JGDUKYADLZFHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(3-methyl-3-phenylpiperidin-1-ylsulfonyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9819015
• LogD (pH = 7.4): 0.9760491
• Log P: 0.9819766
• Molar Refractivity: 89.0138 cm^3
• Polarizability: 34.838074 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -5.92
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 2