1-[(2S)-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 778281
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)[C@H]2N(C(=O)C)CCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15(26)25-12-6-10-19(25)21(27)24-11-5-9-17(14-24)20-18(13-22-23-20)16-7-3-2-4-8-16/h2-4,7-8,13,17,19H,5-6,9-12,14H2,1H3,(H,22,23)/t17?,19-/m0/s1
• InChIKey: WAMOBUAVPPUMTQ-NNBQYGFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• Synonyms: 1-(1-acetyl-L-prolyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2593471
• LogD (pH = 7.4): 1.2594122
• Log P: 1.259413
• Molar Refractivity: 104.7107 cm^3
• Polarizability: 41.141396 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.7
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3