1-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 346193
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CN1CCCC1=O
• InChI: InChI=1S/C23H32N4O4/c28-22-4-2-8-27(22)16-23(29)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-5-6-20-21(13-18)31-17-30-20/h5-6,13,19H,1-4,7-12,14-17H2
• InChIKey: VQCDBWGWDAVEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.46365
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9686449
• LogD (pH = 7.4): -0.21189049
• Log P: 0.44149482
• Molar Refractivity: 116.5147 cm^3
• Polarizability: 45.558002 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: 0.7
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 5