2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 321160
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: N1(CC(CCc2c(C)cccc2)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C16H25NO/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-17(13-15)11-12-18/h2-3,5,7,15,18H,4,6,8-13H2,1H3
• InChIKey: RWMFXSGNSHJGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanol
• Synonyms: 2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13068601
• LogD (pH = 7.4): 1.1625149
• Log P: 3.251769
• Molar Refractivity: 77.2322 cm^3
• Polarizability: 30.037195 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -3.4
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5