3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase ID: 471975
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(c2c(OCC)cccc2)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C18H29N3O2/c1-2-23-17-7-4-3-6-16(17)21-12-10-20(11-13-21)15-18(22)8-5-9-19-14-18/h3-4,6-7,19,22H,2,5,8-15H2,1H3
• InChIKey: VODJNHZQXIZZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}piperidin-3-ol
• Synonyms: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9373674
• LogD (pH = 7.4): -0.98225594
• Log P: 1.4623737
• Molar Refractivity: 93.866 cm^3
• Polarizability: 36.45981 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -2.25
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5