2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 428499
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H32N2O3/c27-14-10-22-19-25(18-21-8-9-23-24(17-21)29-16-15-28-23)12-13-26(22)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,22,27H,4,7,10-16,18-19H2
• InChIKey: AIPZATLZPMRPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.091064975
• LogD (pH = 7.4): 1.7757107
• Log P: 3.1622224
• Molar Refractivity: 116.4047 cm^3
• Polarizability: 45.518505 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -2.13
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8