3-(cyclopropylmethyl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 525440
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: C1(C(=O)O)(CN(Cc2ncnn2CC)CCC1)CC1CC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H24N4O2/c1-2-19-13(16-11-17-19)9-18-7-3-6-15(10-18,14(20)21)8-12-4-5-12/h11-12H,2-10H2,1H3,(H,20,21)
• InChIKey: BRTYGYIUKZLZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1234331
• LogD (pH = 7.4): -1.2397791
• Log P: -1.1258167
• Molar Refractivity: 91.4311 cm^3
• Polarizability: 30.719341 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -4.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6