1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 862111
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1c(C)nn(c1C)CC)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-5-24-16(3)17(15(2)22-24)14-23-12-10-21(11-13-23,20(25)26)28-19-9-7-6-8-18(19)27-4/h6-9H,5,10-14H2,1-4H3,(H,25,26)
• InChIKey: RHMKBTSATXOACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.500139
• LogD (pH = 7.4): -0.5413638
• Log P: -0.5002995
• Molar Refractivity: 118.5657 cm^3
• Polarizability: 41.264732 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.1330962

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -6.34
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7