4-(2-methoxyphenoxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 564614
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-16(15(2)22(3)21-14)13-23-11-9-20(10-12-23,19(24)25)27-18-8-6-5-7-17(18)26-4/h5-8H,9-13H2,1-4H3,(H,24,25)
• InChIKey: HPYFRPQWHVHOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1350894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.85708743
• LogD (pH = 7.4): -0.89448243
• Log P: -0.8571216
• Molar Refractivity: 113.8171 cm^3
• Polarizability: 39.42808 Å^3
• Polar Surface Area: 76.82 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: 2.1
• LOG S: -5.79
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6