3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 576964
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)nc(cnc1C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H25N3O/c1-13-12-21-14(2)19(22-13)16-9-15(10-18(23)11-16)6-7-17-5-3-4-8-20-17/h9-12,17,20,23H,3-8H2,1-2H3
• InChIKey: IZWVJPARUZKXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-(3,6-dimethylpyrazin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-(3,6-dimethylpyrazin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.547666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49407518
• LogD (pH = 7.4): 0.08984444
• Log P: 1.8770392
• Molar Refractivity: 92.0885 cm^3
• Polarizability: 37.27357 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -2.63
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4