2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

• ChemBase ID: 494616
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ccc(OC(C(=O)O)C)cc2)CCC1
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N3O3/c1-16-14-22-9-8-20(16)24-11-3-10-23(12-13-24)15-18-4-6-19(7-5-18)27-17(2)21(25)26/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: SORKNUWCAKBBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• Synonyms: 2-(4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2507784
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6939282
• LogD (pH = 7.4): 0.5820105
• Log P: 1.3375499
• Molar Refractivity: 105.9407 cm^3
• Polarizability: 40.47879 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: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -6.12
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6