2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]propan-2-ol

• ChemBase ID: 438872
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)CC(C(O)(C)C)CCC1
• Canonical SMILES: CC(C1CCCN(C1)Cc1ccccc1OCCN1CCCCC1)(O)C
• InChI: InChI=1S/C22H36N2O2/c1-22(2,25)20-10-8-14-24(18-20)17-19-9-4-5-11-21(19)26-16-15-23-12-6-3-7-13-23/h4-5,9,11,20,25H,3,6-8,10,12-18H2,1-2H3
• InChIKey: YRGMEFUIEOMBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]propan-2-ol
• IUPAC Traditional name: 2-[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]propan-2-ol
• Synonyms: 2-{1-[2-(2-piperidin-1-ylethoxy)benzyl]piperidin-3-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0200562
• LogD (pH = 7.4): 0.331853
• Log P: 3.1433508
• Molar Refractivity: 108.7255 cm^3
• Polarizability: 42.699024 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -3.52
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7