1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase ID: 594017
• Molecular Formular: C24H26F3N3O2
• Molecular Mass: 445.4773496
• Monoisotopic Mass: 445.19771175
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-31-21-9-8-16(11-22(21)32-2)14-30-10-4-6-18(15-30)23-20(13-28-29-23)17-5-3-7-19(12-17)24(25,26)27/h3,5,7-9,11-13,18H,4,6,10,14-15H2,1-2H3,(H,28,29)
• InChIKey: XZQQWSCOYRNXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• Synonyms: 1-(3,4-dimethoxybenzyl)-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.8
• LOG S: -6.19
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.4448911
• LogD (pH = 7.4): 3.0886588
• Log P: 4.583351
• Molar Refractivity: 118.9657 cm^3
• Polarizability: 45.40573 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.354682
• H Acceptors: 4
• H Donor: 1