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

• ChemBase ID: 701683
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N1(CC2CCCCC2)CC(NCc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c24-12-13-25-21-10-4-8-19(14-21)15-22-20-9-5-11-23(17-20)16-18-6-2-1-3-7-18/h4,8,10,14,18,20,22,24H,1-3,5-7,9,11-13,15-17H2
• InChIKey: UBCFZZHRNYBIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5624859
• LogD (pH = 7.4): 0.888844
• Log P: 3.2823136
• Molar Refractivity: 103.0368 cm^3
• Polarizability: 40.853916 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.03
• LOG S: -2.79
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8