2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 723952
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O2/c1-2-22-18-12-15(7-8-17(18)21)13-19-9-5-6-16(14-19)20-10-3-4-11-20/h7-8,12,16,21H,2-6,9-11,13-14H2,1H3
• InChIKey: LHTYVJMJSUNUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-ethoxy-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenol
• Synonyms: 2-ethoxy-4-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.613399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9186064
• LogD (pH = 7.4): 0.16025898
• Log P: 2.0544164
• Molar Refractivity: 90.5647 cm^3
• Polarizability: 35.306175 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -2.04
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3