4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 865353
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-7-21-10-6-18-15(21)13-20-8-4-17(5-9-20,16(23)24)22-12-14(2)11-19-22/h6,10-12H,3-5,7-9,13H2,1-2H3,(H,23,24)
• InChIKey: NKTPYSJTUWWVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1494877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95313394
• LogD (pH = 7.4): -1.2300208
• Log P: -0.9590556
• Molar Refractivity: 102.6418 cm^3
• Polarizability: 34.97055 Å^3
• Polar Surface Area: 76.18 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: 1.79
• LOG S: -5.21
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6