[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 855744
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H26N4O/c24-14-16-13-23(12-15(16)11-22-8-4-1-5-9-22)19-10-20-17-6-2-3-7-18(17)21-19/h2-3,6-7,10,15-16,24H,1,4-5,8-9,11-14H2/t15-,16-/m1/s1
• InChIKey: AFMIBFZFEDEGAQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-quinoxalin-2-ylpyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4222167
• LogD (pH = 7.4): 0.0018241326
• Log P: 1.9061917
• Molar Refractivity: 96.2053 cm^3
• Polarizability: 38.1537 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -1.35
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4