(3R,4R)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}piperidin-3-ol

• ChemBase ID: 671904
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c1(C(=O)N2CCOCC2)nc(N[C@H]2[C@H](O)CNCC2)cnc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H21N5O3/c20-12-8-15-2-1-10(12)17-13-9-16-7-11(18-13)14(21)19-3-5-22-6-4-19/h7,9-10,12,15,20H,1-6,8H2,(H,17,18)/t10-,12-/m1/s1
• InChIKey: IRUANMGQKLYRFZ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[6-(morpholine-4-carbonyl)pyrazin-2-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21839
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.124029
• LogD (pH = 7.4): -3.9170504
• Log P: -1.9760575
• Molar Refractivity: 81.0793 cm^3
• Polarizability: 30.556429 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.73
• LOG S: -0.42
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 3