4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 439154
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nc(C)nc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-13-14(2)21-15(3)22-18(13)23-11-9-20(10-12-23,19(24)25)27-17-8-6-5-7-16(17)26-4/h5-8H,9-12H2,1-4H3,(H,24,25)
• InChIKey: XHUIAOCCCOSDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4816878
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.59728366
• LogD (pH = 7.4): 0.021614656
• Log P: 0.61496174
• Molar Refractivity: 102.2933 cm^3
• Polarizability: 38.62031 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -3.69
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5