(2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase ID: 486961
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C22H30N2O2/c1-16-11-17(2)22(15-25)18(3)21(16)14-24(13-20-8-6-10-26-20)12-19-7-4-5-9-23-19/h4-5,7,9,11,20,25H,6,8,10,12-15H2,1-3H3
• InChIKey: IOYWPOYGLYUHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC Traditional name: (2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• Synonyms: (2,4,6-trimethyl-3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8573289
• LogD (pH = 7.4): 3.4221046
• Log P: 3.6944187
• Molar Refractivity: 106.7284 cm^3
• Polarizability: 41.16007 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -2.2
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7