1-(2-phenylpropyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 417436
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(CC(c2ccccc2)C)CCC1
• Canonical SMILES: CC(c1ccccc1)CN1CCCC(C1)c1[nH]ncc1C(C)C
• InChI: InChI=1S/C20H29N3/c1-15(2)19-12-21-22-20(19)18-10-7-11-23(14-18)13-16(3)17-8-5-4-6-9-17/h4-6,8-9,12,15-16,18H,7,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: VVOZPRDRWVBYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylpropyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 3-(4-isopropyl-2H-pyrazol-3-yl)-1-(2-phenylpropyl)piperidine
• Synonyms: 3-(4-isopropyl-1H-pyrazol-5-yl)-1-(2-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82437545
• LogD (pH = 7.4): 1.8279226
• Log P: 4.272263
• Molar Refractivity: 98.3468 cm^3
• Polarizability: 37.588966 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -4.7
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4