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

• ChemBase ID: 616915
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C(=O)(C1CN(C/C=C/c2c(OC)cccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C25H28N4O2/c1-31-24-9-3-2-6-20(24)7-4-16-29-17-5-8-21(18-29)25(30)27-22-12-10-19(11-13-22)23-14-15-26-28-23/h2-4,6-7,9-15,21H,5,8,16-18H2,1H3,(H,26,28)(H,27,30)/b7-4+
• InChIKey: LBNYBVCBFIWGGN-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.10312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1916214
• LogD (pH = 7.4): 2.9639883
• Log P: 3.9016175
• Molar Refractivity: 126.5888 cm^3
• Polarizability: 48.626305 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.72
• LOG S: -5.63
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6