N-(3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase ID: 471693
• Molecular Formular: C20H29ClN4O2
• Molecular Mass: 392.92286
• Monoisotopic Mass: 392.19790387
• SMILES: N1(C(=O)CCNC(=O)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN4O2/c1-16(26)22-8-7-20(27)25-9-3-6-19(15-25)24-12-10-23(11-13-24)18-5-2-4-17(21)14-18/h2,4-5,14,19H,3,6-13,15H2,1H3,(H,22,26)
• InChIKey: RJLHEMSJDHSFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC Traditional name: N-(3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• Synonyms: N-(3-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.003056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7476306
• LogD (pH = 7.4): 0.9392688
• Log P: 1.3752868
• Molar Refractivity: 108.3459 cm^3
• Polarizability: 41.61666 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.53
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5