2-(3-{[benzyl(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase ID: 653654
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(CC(CN(Cc2ccccc2)C)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C16H26N2O/c1-17(12-15-6-3-2-4-7-15)13-16-8-5-9-18(14-16)10-11-19/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: XOQZAUJMTLVLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[benzyl(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[benzyl(methyl)amino]methyl}piperidin-1-yl)ethanol
• Synonyms: 2-(3-{[benzyl(methyl)amino]methyl}piperidin-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6461802
• LogD (pH = 7.4): -1.0477456
• Log P: 1.7535042
• Molar Refractivity: 81.0633 cm^3
• Polarizability: 31.714338 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -1.77
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6