(1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol

• ChemBase ID: 598299
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: n1c(CN(C[C@H]2CC[C@@H](CC2)O)C)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C16H26N2O/c1-3-13-4-7-15(17-10-13)12-18(2)11-14-5-8-16(19)9-6-14/h4,7,10,14,16,19H,3,5-6,8-9,11-12H2,1-2H3/t14-,16-
• InChIKey: JKRXRFWFROZWBE-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)cyclohexan-1-ol
• Synonyms: trans-4-{[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.082466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34527704
• LogD (pH = 7.4): 1.4159862
• Log P: 2.463997
• Molar Refractivity: 78.9783 cm^3
• Polarizability: 31.035002 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -2.71
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4