1-[(2S)-2-amino-3-cyclohexylpropanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 510682
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)[C@H](CC2CCCCC2)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)[C@H](CC1CCCCC1)N
• InChI: InChI=1S/C18H28N4O3/c19-15(13-14-5-2-1-3-6-14)16(23)21-11-7-18(8-12-21,17(24)25)22-10-4-9-20-22/h4,9-10,14-15H,1-3,5-8,11-13,19H2,(H,24,25)/t15-/m0/s1
• InChIKey: MIEZPFSNZMXNPW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-amino-3-cyclohexylpropanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-amino-3-cyclohexylpropanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-cyclohexyl-L-alanyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3994944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1355829
• LogD (pH = 7.4): -1.1692498
• Log P: -1.1346698
• Molar Refractivity: 104.3361 cm^3
• Polarizability: 36.580086 Å^3
• Polar Surface Area: 101.45 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: 2.08
• LOG S: -3.52
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5