4-(2,5-dihydro-1H-pyrrol-1-yl)-1-[4-(1H-pyrazol-5-yl)phenyl]piperidine

• ChemBase ID: 836615
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: N1(c2ccc(c3[nH]ncc3)cc2)CCC(N2CC=CC2)CC1
• Canonical SMILES: C1=CCN(C1)C1CCN(CC1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N4/c1-2-12-21(11-1)17-8-13-22(14-9-17)16-5-3-15(4-6-16)18-7-10-19-20-18/h1-7,10,17H,8-9,11-14H2,(H,19,20)
• InChIKey: BIFKEEDELYXQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-1-yl)-1-[4-(1H-pyrazol-5-yl)phenyl]piperidine
• IUPAC Traditional name: 4-(2,5-dihydropyrrol-1-yl)-1-[4-(2H-pyrazol-3-yl)phenyl]piperidine
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-1-[4-(1H-pyrazol-5-yl)phenyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.473567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96448773
• LogD (pH = 7.4): 0.51555246
• Log P: 2.335197
• Molar Refractivity: 92.9884 cm^3
• Polarizability: 35.67614 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -2.84
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3