1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 479018
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(ncnn1CC)CN1CCC(C(=O)O)(Oc2ccccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-2-21-15(18-13-19-21)12-20-10-8-17(9-11-20,16(22)23)24-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,22,23)
• InChIKey: UFIFHEPQDSVHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9275346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.243613
• LogD (pH = 7.4): -1.8117303
• Log P: -1.2264013
• Molar Refractivity: 100.8624 cm^3
• Polarizability: 34.352516 Å^3
• Polar Surface Area: 80.48 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: 1.82
• LOG S: -5.23
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6