1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 449338
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(C/C=C/c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)c1[nH]ncc1C(C)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)19-14-22-23-21(19)18-10-7-13-24(15-18)12-6-9-17-8-4-5-11-20(17)25-3/h4-6,8-9,11,14,16,18H,7,10,12-13,15H2,1-3H3,(H,22,23)/b9-6+
• InChIKey: WMZONIUGNCOPHT-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 3-(4-isopropyl-2H-pyrazol-3-yl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• Synonyms: 3-(4-isopropyl-1H-pyrazol-5-yl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4135814
• LogD (pH = 7.4): 3.187696
• Log P: 4.0708733
• Molar Refractivity: 105.902 cm^3
• Polarizability: 40.001232 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -5.01
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4