2-chloro-N-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 822809
• Molecular Formular: C25H27ClN4O
• Molecular Mass: 434.96108
• Monoisotopic Mass: 434.18733918
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O/c1-19(17-20-7-3-2-4-8-20)18-29-15-12-21(13-16-29)30-24(11-14-27-30)28-25(31)22-9-5-6-10-23(22)26/h2-11,14,17,21H,12-13,15-16,18H2,1H3,(H,28,31)/b19-17+
• InChIKey: TWGUSLLFGSUERC-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-(1-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8721604
• LogD (pH = 7.4): 3.613342
• Log P: 4.7908826
• Molar Refractivity: 139.2173 cm^3
• Polarizability: 48.34774 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -6.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6