3-[4-(propan-2-yl)-1H-pyrazol-5-yl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 327773
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2c(cc(cc2OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCC(C1)c1[nH]ncc1C(C)C)OC
• InChI: InChI=1S/C21H31N3O3/c1-14(2)17-11-22-23-21(17)15-7-6-8-24(12-15)13-18-19(26-4)9-16(25-3)10-20(18)27-5/h9-11,14-15H,6-8,12-13H2,1-5H3,(H,22,23)
• InChIKey: ZNYHGKCYZNUROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)-1H-pyrazol-5-yl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(4-isopropyl-2H-pyrazol-3-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• Synonyms: 3-(4-isopropyl-1H-pyrazol-5-yl)-1-(2,4,6-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6430349
• LogD (pH = 7.4): 2.4109635
• Log P: 3.1456153
• Molar Refractivity: 108.5098 cm^3
• Polarizability: 41.492706 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -4.12
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3