2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase ID: 339338
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-18-10-8-17(9-11-18)23-20(26)15-19-21(27)22-12-14-24(19)13-4-7-16-5-2-1-3-6-16/h1-7,17-19,25H,8-15H2,(H,22,27)(H,23,26)/b7-4+/t17-,18-,19?
• InChIKey: GNWUWMKZTMHYAW-VYMVSJBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.0039879
• Molar Refractivity: 105.6857 cm^3
• Polarizability: 40.889805 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.190097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36505085
• LogD (pH = 7.4): 0.98600346

供应商提供(Chembridge)

• Log P: 1.48
• LOG S: -2.07
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3