[3-(2-methoxyethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]methanol

• ChemBase ID: 513337
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(nc(N2CC(CO)(CCC2)CCOC)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-25-10-6-18(14-23)5-4-9-22(13-18)16-12-19-11-15(20-16)17(24)21-7-2-3-8-21/h11-12,23H,2-10,13-14H2,1H3
• InChIKey: KOJSITMYLCFRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29362696
• LogD (pH = 7.4): 0.29362774
• Log P: 0.29362777
• Molar Refractivity: 96.5944 cm^3
• Polarizability: 36.35084 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.91
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6