1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 599573
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)n1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-13-19-7-10-23(13)18(16(24)25)5-8-22(9-6-18)12-14-11-15(21-20-14)17(2,3)4/h7,10-11H,5-6,8-9,12H2,1-4H3,(H,20,21)(H,24,25)
• InChIKey: QVGNZCHWZCNTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0881312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3683894
• LogD (pH = 7.4): -0.39479136
• Log P: -0.40202504
• Molar Refractivity: 96.2469 cm^3
• Polarizability: 36.806557 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: 1.39
• LOG S: -4.98
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5