(6R)-6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 452860
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1C(=O)N[C@@H](C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)CC1=O
• Canonical SMILES: O=C1NC(=O)N[C@H](C1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-18-12-17(21-20(28)22-18)19(27)25-8-6-14(7-9-25)16-11-15(23-24-16)10-13-4-2-1-3-5-13/h1-5,11,14,17H,6-10,12H2,(H,23,24)(H2,21,22,26,28)/t17-/m1/s1
• InChIKey: MHUYWVWXEGQDDZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: (6R)-6-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
• Synonyms: (6R)-6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.238941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49979156
• LogD (pH = 7.4): 0.5002037
• Log P: 0.500272
• Molar Refractivity: 102.9319 cm^3
• Polarizability: 39.115086 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -3.13
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4