5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 333040
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H19N3O4/c24-17-11-23(19(26)16-10-21-20(27)22-18(16)25)8-7-15(17)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9-10,15,17,24H,7-8,11H2,(H2,21,22,25,27)/t15-,17+/m0/s1
• InChIKey: OAEQVUUSNGXZGR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973761
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6359334
• LogD (pH = 7.4): 0.6247733
• Log P: 0.6360777
• Molar Refractivity: 98.1795 cm^3
• Polarizability: 38.791023 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -2.73
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 2