(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol

• ChemBase ID: 583668
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C19H22N4O4/c24-15-10-23(19(25)14-9-22-6-4-20-8-18(22)21-14)5-3-13(15)12-1-2-16-17(7-12)27-11-26-16/h1-2,7,9,13,15,20,24H,3-6,8,10-11H2/t13-,15+/m0/s1
• InChIKey: VVNNLUAKMXOKES-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9898156
• LogD (pH = 7.4): 0.058890555
• Log P: 0.11975774
• Molar Refractivity: 96.8523 cm^3
• Polarizability: 37.43648 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -2.52
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2