4-(1H-imidazol-1-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 674004
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]nc1c1ccccc1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(24-11-8-20-14-24)6-9-23(10-7-19)13-16-12-21-22-17(16)15-4-2-1-3-5-15/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,21,22)(H,25,26)
• InChIKey: NWYGYQWGGPNYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2132215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2623179
• LogD (pH = 7.4): -0.745882
• Log P: -0.7477566
• Molar Refractivity: 98.5492 cm^3
• Polarizability: 38.684563 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -5.14
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5