(3S,4S)-4-({[6-(piperidine-1-carbonyl)pyrazin-2-yl]amino}methyl)piperidin-3-ol

• ChemBase ID: 734460
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)N2CCCCC2)nc(NC[C@H]2[C@H](O)CNCC2)cnc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c22-14-10-17-5-4-12(14)8-19-15-11-18-9-13(20-15)16(23)21-6-2-1-3-7-21/h9,11-12,14,17,22H,1-8,10H2,(H,19,20)/t12-,14+/m0/s1
• InChIKey: HGFXYFZACSJWJV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-({[6-(piperidine-1-carbonyl)pyrazin-2-yl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-({[6-(piperidine-1-carbonyl)pyrazin-2-yl]amino}methyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-({[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546322
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9887984
• LogD (pH = 7.4): -3.0677855
• Log P: -0.78964245
• Molar Refractivity: 89.1304 cm^3
• Polarizability: 33.4917 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.93
• LOG S: -2.04
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4