1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 700000
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C16H22N4O4/c1-12(21)19-8-2-4-13(19)14(22)18-10-5-16(6-11-18,15(23)24)20-9-3-7-17-20/h3,7,9,13H,2,4-6,8,10-11H2,1H3,(H,23,24)/t13-/m0/s1
• InChIKey: QASLGDDMELDBDT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1-acetyl-L-prolyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6336935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7784996
• LogD (pH = 7.4): -4.2386312
• Log P: -1.0296354
• Molar Refractivity: 95.7946 cm^3
• Polarizability: 32.666718 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.44
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3