2-[2-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 630337
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O4/c24-10-11-25-19-6-2-1-4-16(19)13-23-9-3-5-18(14-23)22-17-7-8-20-21(12-17)27-15-26-20/h1-2,4,6-8,12,18,22,24H,3,5,9-11,13-15H2
• InChIKey: JZEKDPHGORDODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-(2-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27368304
• LogD (pH = 7.4): 1.4990504
• Log P: 2.4301662
• Molar Refractivity: 104.6171 cm^3
• Polarizability: 40.34919 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -2.56
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7