4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 328877
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-24-15-3-2-12(6-13(15)8-21-11-17-10-19-21)7-20-5-4-18-14(9-20)16(22)23/h2-3,6,10-11,14,18H,4-5,7-9H2,1H3,(H,22,23)
• InChIKey: UCUMUXJXBQSACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• Synonyms: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7698606
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1148002
• LogD (pH = 7.4): -2.1170247
• Log P: -2.112962
• Molar Refractivity: 100.3393 cm^3
• Polarizability: 34.043324 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.07
• LOG S: -3.63
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6