N-(2-chlorophenyl)-3-[1-(6-oxopiperazine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 679519
• Molecular Formular: C19H25ClN4O3
• Molecular Mass: 392.8798
• Monoisotopic Mass: 392.16151836
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(Cl)cccc2)NC(=O)CNC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)C(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C19H25ClN4O3/c20-14-3-1-2-4-15(14)22-17(25)6-5-13-7-9-24(10-8-13)19(27)16-11-21-12-18(26)23-16/h1-4,13,16,21H,5-12H2,(H,22,25)(H,23,26)
• InChIKey: PNRJVAQXPUCDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[1-(6-oxopiperazine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[1-(6-oxopiperazine-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2-chlorophenyl)-3-{1-[(6-oxopiperazin-2-yl)carbonyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.066614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2918903
• LogD (pH = 7.4): 0.5688932
• Log P: 0.6052898
• Molar Refractivity: 103.6135 cm^3
• Polarizability: 39.88476 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.45
• LOG S: -2.99
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5