1-[(2R)-2-amino-2-cyclohexylacetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 549039
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)[C@@H](C2CCCCC2)N)CC1
• Canonical SMILES: N[C@@H](C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-11-20-22(12-13)18(17(24)25)7-9-21(10-8-18)16(23)15(19)14-5-3-2-4-6-14/h11-12,14-15H,2-10,19H2,1H3,(H,24,25)/t15-/m1/s1
• InChIKey: NUCZJRHTDJXVMR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2R)-2-amino-2-cyclohexylacetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.533037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9895873
• LogD (pH = 7.4): -1.0173001
• Log P: -0.9878334
• Molar Refractivity: 104.6993 cm^3
• Polarizability: 36.50471 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -3.45
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4