2-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-methoxyphenol

• ChemBase ID: 447489
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(CN(Cc2cnccc2)C2CCCCCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(C1CCCCCC1)Cc1cccnc1)O
• InChI: InChI=1S/C21H28N2O2/c1-25-21-12-6-11-20(24)19(21)16-23(15-17-8-7-13-22-14-17)18-9-4-2-3-5-10-18/h6-8,11-14,18,24H,2-5,9-10,15-16H2,1H3
• InChIKey: FEMQHRDBWVBOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-methoxyphenol
• Synonyms: 2-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.235362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0191122
• LogD (pH = 7.4): 2.5817335
• Log P: 3.3070607
• Molar Refractivity: 101.1157 cm^3
• Polarizability: 39.523884 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -2.4
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6