2-[1-(1H-indol-2-ylmethyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 503325
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: c1([nH]c2c(c1)cccc2)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N2O/c19-10-8-15-6-3-4-9-18(15)12-14-11-13-5-1-2-7-16(13)17-14/h1-2,5,7,11,15,17,19H,3-4,6,8-10,12H2
• InChIKey: HXHZGTPTGKIIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indol-2-ylmethyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1H-indol-2-ylmethyl)piperidin-2-yl]ethanol
• Synonyms: 2-[1-(1H-indol-2-ylmethyl)piperidin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9684695
• LogD (pH = 7.4): 0.6418555
• Log P: 2.2133965
• Molar Refractivity: 78.5346 cm^3
• Polarizability: 31.737843 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -1.78
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 4