1-{1-[2-(2-ethoxyethoxy)benzoyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 385620
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C(=O)(c1c(OCCOCC)cccc1)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C21H32N2O4/c1-2-26-14-15-27-20-8-4-3-7-19(20)21(25)22-12-9-17(10-13-22)23-11-5-6-18(24)16-23/h3-4,7-8,17-18,24H,2,5-6,9-16H2,1H3
• InChIKey: CZSVVUCOAZCGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-ethoxyethoxy)benzoyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[2-(2-ethoxyethoxy)benzoyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[2-(2-ethoxyethoxy)benzoyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0341506
• LogD (pH = 7.4): -0.5045868
• Log P: 1.2256681
• Molar Refractivity: 106.1397 cm^3
• Polarizability: 41.00724 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.85
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7