2-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid

• ChemBase ID: 412022
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CCC(CC1)N(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)N(C)C)c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-23(2)19-7-10-24(11-8-19)14-18-12-16(17-4-3-9-22-13-17)5-6-20(18)27-15-21(25)26/h3-6,9,12-13,19H,7-8,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: UNXPQKGJEGAHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3767614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2641408
• LogD (pH = 7.4): -1.1123229
• Log P: -1.0614709
• Molar Refractivity: 105.5789 cm^3
• Polarizability: 42.305008 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -5.31
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7