4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidine

• ChemBase ID: 684763
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: N1(CC(n2cncc2)CC1)C1CCN(c2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: n1ccn(c1)C1CCN(C1)C1CCN(CC1)c1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C21H26N6/c1-2-17(21-4-8-23-24-21)14-19(3-1)25-10-5-18(6-11-25)26-12-7-20(15-26)27-13-9-22-16-27/h1-4,8-9,13-14,16,18,20H,5-7,10-12,15H2,(H,23,24)
• InChIKey: GTDCJKBSQOJIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidine
• IUPAC Traditional name: 4-[3-(imidazol-1-yl)pyrrolidin-1-yl]-1-[3-(2H-pyrazol-3-yl)phenyl]piperidine
• Synonyms: 4-[3-(1H-imidazol-1-yl)-1-pyrrolidinyl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8522896
• LogD (pH = 7.4): -0.29255387
• Log P: 1.834635
• Molar Refractivity: 109.1459 cm^3
• Polarizability: 42.210964 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -2.86
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4