ethyl 3-benzyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase ID: 860472
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(OCCO)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H31NO4/c1-2-28-23(27)24(17-20-8-4-3-5-9-20)12-7-13-25(19-24)18-21-10-6-11-22(16-21)29-15-14-26/h3-6,8-11,16,26H,2,7,12-15,17-19H2,1H3
• InChIKey: SBGJUJXKYVLOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7873373
• LogD (pH = 7.4): 2.4259079
• Log P: 3.9329762
• Molar Refractivity: 114.2988 cm^3
• Polarizability: 44.877007 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -3.28
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8