[1-(1-phenyl-1H-pyrazole-4-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 441175
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(C(=O)N2CC(CO)(CCCc3ccccc3)CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnn(c1)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-20-25(14-7-11-21-9-3-1-4-10-21)15-8-16-27(19-25)24(30)22-17-26-28(18-22)23-12-5-2-6-13-23/h1-6,9-10,12-13,17-18,29H,7-8,11,14-16,19-20H2
• InChIKey: RSYAKFXBCCLHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-phenyl-1H-pyrazole-4-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-phenylpropyl)-1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: {3-(3-phenylpropyl)-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.070425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.13713
• LogD (pH = 7.4): 4.1371355
• Log P: 4.1371355
• Molar Refractivity: 119.9759 cm^3
• Polarizability: 46.23848 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -6.35