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

• ChemBase ID: 406064
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C2CN(CCC2)CCO)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OCCN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H29N3O3/c23-11-10-20-5-1-2-17(14-20)22-8-6-21(7-9-22)13-16-3-4-18-19(12-16)25-15-24-18/h3-4,12,17,23H,1-2,5-11,13-15H2
• InChIKey: MJPFXZFGIJHDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethanol
• Synonyms: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593161
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4638371
• LogD (pH = 7.4): -0.6675314
• Log P: 1.1791027
• Molar Refractivity: 97.9403 cm^3
• Polarizability: 38.62802 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: 0.52
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 5