2-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 694407
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(18-22-7-11-25(12-8-22)30-17-16-28)19-23-4-3-14-27(20-23)15-13-21-5-9-24(29-2)10-6-21/h5-12,23,28H,3-4,13-20H2,1-2H3
• InChIKey: SJBADFDBHMDNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.17827
• LogD (pH = 7.4): 0.45048848
• Log P: 3.4512959
• Molar Refractivity: 123.3573 cm^3
• Polarizability: 48.093834 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -3.08
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10