1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 693574
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CN1CCCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-18-6-2-3-8-20(18)24-14-12-23(13-15-24)19-7-4-10-25(16-19)22(28)17-26-11-5-9-21(26)27/h2-3,6,8,19H,4-5,7,9-17H2,1H3
• InChIKey: SBQGJPVELUCKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.46365
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6747518
• LogD (pH = 7.4): 1.0281066
• Log P: 1.4983299
• Molar Refractivity: 111.6749 cm^3
• Polarizability: 42.614414 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -1.56
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4