4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase ID: 628277
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(c(cc(CN(Cc2cnccc2)C2CCCCCC2)cc1OC)OC)O
• Canonical SMILES: COc1cc(CN(C2CCCCCC2)Cc2cccnc2)cc(c1O)OC
• InChI: InChI=1S/C22H30N2O3/c1-26-20-12-18(13-21(27-2)22(20)25)16-24(15-17-8-7-11-23-14-17)19-9-5-3-4-6-10-19/h7-8,11-14,19,25H,3-6,9-10,15-16H2,1-2H3
• InChIKey: POKDIVCQQHYNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol
• Synonyms: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.578657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9275647
• LogD (pH = 7.4): 2.574513
• Log P: 3.5843618
• Molar Refractivity: 107.5789 cm^3
• Polarizability: 42.032784 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -2.84
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 7