[4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 539604
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c2nccnc2ccc1)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1nccn2)CC1CCCCO1
• InChI: InChI=1S/C21H29N3O2/c25-16-21(14-18-5-1-2-13-26-18)7-11-24(12-8-21)15-17-4-3-6-19-20(17)23-10-9-22-19/h3-4,6,9-10,18,25H,1-2,5,7-8,11-16H2
• InChIKey: LFKSXZCEDZXPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [1-(5-quinoxalinylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1255732
• LogD (pH = 7.4): 0.551662
• Log P: 1.958286
• Molar Refractivity: 102.0266 cm^3
• Polarizability: 41.38889 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.8
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5