2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase ID: 749517
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(Cc2cc(ccc2OCC(=O)O)c2cnccc2)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-23(2)9-4-10-24(16)14-19-11-17(18-5-3-8-22-12-18)6-7-20(19)27-15-21(25)26/h3,5-8,11-12,16H,4,9-10,13-15H2,1-2H3,(H,25,26)
• InChIKey: SAKXTSZJYIGDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• Synonyms: {2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3835406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9474285
• LogD (pH = 7.4): -0.74877
• Log P: -0.7512354
• Molar Refractivity: 105.4621 cm^3
• Polarizability: 42.305004 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.37
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6