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

• ChemBase ID: 405226
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2c(OC)cccc2OC)CCC1
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1C(C)C)OC
• InChI: InChI=1S/C20H29N3O2/c1-14(2)16-11-21-22-20(16)15-7-6-10-23(12-15)13-17-18(24-3)8-5-9-19(17)25-4/h5,8-9,11,14-15H,6-7,10,12-13H2,1-4H3,(H,21,22)
• InChIKey: ZIHCFNAOCRPBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.561512
• LogD (pH = 7.4): 2.33171
• Log P: 3.3032866
• Molar Refractivity: 102.0466 cm^3
• Polarizability: 38.976254 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -4.0
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3