1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 482199
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-20(27)9-12-23(14-16(20)13-15-5-3-2-4-6-15)18(25)8-11-22-10-7-17(24)21-19(22)26/h2-7,10,16,27H,8-9,11-14H2,1H3,(H,21,24,26)/t16-,20+/m0/s1
• InChIKey: SQCXDZRDPGVEDP-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38009942
• LogD (pH = 7.4): 0.37826174
• Log P: 0.38012308
• Molar Refractivity: 100.7405 cm^3
• Polarizability: 38.686413 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.52
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5