1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 505441
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C24H25ClN4O/c25-21(15-18-5-2-1-3-6-18)17-29-13-10-19(11-14-29)24(30)27-22-8-4-7-20(16-22)23-9-12-26-28-23/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,26,28)(H,27,30)/b21-15-
• InChIKey: UAEFNWXKVURRCS-QNGOZBTKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9341545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4175787
• LogD (pH = 7.4): 3.9193797
• Log P: 4.1401443
• Molar Refractivity: 124.9958 cm^3
• Polarizability: 47.916027 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.5
• LOG S: -6.05
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6