methyl 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate

• ChemBase ID: 501126
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)16-19-7-6-8-22(15-19)29-18-21(26)17-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3
• InChIKey: UBCKQMQHEIVFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0000494
• LogD (pH = 7.4): 0.1855588
• Log P: 2.6592205
• Molar Refractivity: 114.9395 cm^3
• Polarizability: 45.287014 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -3.01
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8