4-[3-(3-methoxypropyl)piperidin-1-yl]-1-[4-(1H-pyrazol-5-yl)phenyl]piperidine

• ChemBase ID: 485135
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C2CCN(c3ccc(c4[nH]ncc4)cc3)CC2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C23H34N4O/c1-28-17-3-5-19-4-2-14-27(18-19)22-11-15-26(16-12-22)21-8-6-20(7-9-21)23-10-13-24-25-23/h6-10,13,19,22H,2-5,11-12,14-18H2,1H3,(H,24,25)
• InChIKey: DVYSVOFCJZJTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxypropyl)piperidin-1-yl]-1-[4-(1H-pyrazol-5-yl)phenyl]piperidine
• IUPAC Traditional name: 4-[3-(3-methoxypropyl)piperidin-1-yl]-1-[4-(2H-pyrazol-3-yl)phenyl]piperidine
• Synonyms: 3-(3-methoxypropyl)-1'-[4-(1H-pyrazol-5-yl)phenyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.475229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18228316
• LogD (pH = 7.4): 0.6389111
• Log P: 3.2904305
• Molar Refractivity: 117.1343 cm^3
• Polarizability: 45.795822 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -4.2
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7