4-(1H-imidazol-1-yl)-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 734100
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: CC1=NN(CC1)CC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C15H21N5O3/c1-12-2-6-20(17-12)10-13(21)18-7-3-15(4-8-18,14(22)23)19-9-5-16-11-19/h5,9,11H,2-4,6-8,10H2,1H3,(H,22,23)
• InChIKey: DTCIFGKCTQVZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7234585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1744232
• LogD (pH = 7.4): -2.8879602
• Log P: -2.156747
• Molar Refractivity: 82.6827 cm^3
• Polarizability: 31.740017 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.0
• LOG S: -1.13
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 4