(3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 544469
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: Cc1cnc(c(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C20H28N6O/c1-15-13-22-16(2)20(23-15)26-8-6-17(18(27)14-26)24-9-11-25(12-10-24)19-5-3-4-7-21-19/h3-5,7,13,17-18,27H,6,8-12,14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: AIJZRIWOCIIMPO-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207113
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2633423
• LogD (pH = 7.4): 0.5589967
• Log P: 0.954679
• Molar Refractivity: 106.9227 cm^3
• Polarizability: 40.305485 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.9
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3