1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 376556
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O4/c29-24(20-5-2-1-3-6-20)25(30)28-10-4-7-21(17-28)27-13-11-26(12-14-27)16-19-8-9-22-23(15-19)32-18-31-22/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2
• InChIKey: LUWVMXBOBGGMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• Synonyms: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1828903
• LogD (pH = 7.4): 2.6259396
• Log P: 2.8099322
• Molar Refractivity: 121.5312 cm^3
• Polarizability: 47.33403 Å^3
• Polar Surface Area: 62.32 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: 3.0
• LOG S: -1.02
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5