1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 843822
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-16-19(22-18-8-3-2-7-17(18)21-16)13-24-12-6-9-20(25,15-24)14-23-10-4-5-11-23/h2-3,7-8,25H,4-6,9-15H2,1H3
• InChIKey: ULULZDGVWJNXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.6188385
• LogD (pH = 7.4): -0.9037662
• Log P: 1.5769904
• Molar Refractivity: 99.0156 cm^3
• Polarizability: 40.319317 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.040884
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.98
• LOG S: -2.37
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1