2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 842329
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(Cc2c(OCCO)cccc2)CC(N2CCCC2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c21-12-13-22-18-8-2-1-6-16(18)14-19-9-5-7-17(15-19)20-10-3-4-11-20/h1-2,6,8,17,21H,3-5,7,9-15H2
• InChIKey: HNTJRNDZXCJTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6977894
• LogD (pH = 7.4): -0.5362409
• Log P: 1.9568758
• Molar Refractivity: 90.1275 cm^3
• Polarizability: 35.32072 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -1.12
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6