5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide

• ChemBase ID: 691805
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCCC(=O)N)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: NC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-6-2-3-8-19(17)24-14-12-23(13-15-24)18-7-5-11-25(16-18)21(27)10-4-9-20(22)26/h2-3,6,8,18H,4-5,7,9-16H2,1H3,(H2,22,26)
• InChIKey: WJRKDRKXHINWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide
• IUPAC Traditional name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanamide
• Synonyms: 5-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58114517
• LogD (pH = 7.4): 1.1286304
• Log P: 1.6154228
• Molar Refractivity: 108.3959 cm^3
• Polarizability: 41.500927 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.95
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 6