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

• ChemBase ID: 626821
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c(cn[nH]1)C)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-10-20-21-17(13)14-6-5-9-22(11-14)12-15-7-8-16(23-2)19(25-4)18(15)24-3/h7-8,10,14H,5-6,9,11-12H2,1-4H3,(H,20,21)
• InChIKey: ONOFBWYTZFCIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3035043
• LogD (pH = 7.4): 1.4684062
• Log P: 2.4140275
• Molar Refractivity: 99.3602 cm^3
• Polarizability: 37.81553 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -3.5
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3