5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 707320
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(C2CN(C(=O)c3ncc(nc3)O)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H21N5O3/c1-24-8-7-20-6-4-17-15(20)12-3-2-5-21(11-12)16(23)13-9-19-14(22)10-18-13/h4,6,9-10,12H,2-3,5,7-8,11H2,1H3,(H,19,22)
• InChIKey: VQUBKEJOLMQJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695792
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5390888
• LogD (pH = 7.4): 0.08955926
• Log P: 0.119540825
• Molar Refractivity: 87.5163 cm^3
• Polarizability: 33.08489 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.28
• LOG S: -1.83
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5