1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-ethoxypiperidine

• ChemBase ID: 608167
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C16H24ClNO3/c1-4-21-13-5-7-18(8-6-13)11-12-9-14(17)16(20-3)10-15(12)19-2/h9-10,13H,4-8,11H2,1-3H3
• InChIKey: SSNACEKVTMURGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-ethoxypiperidine
• IUPAC Traditional name: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-ethoxypiperidine
• Synonyms: 1-(5-chloro-2,4-dimethoxybenzyl)-4-ethoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75658214
• LogD (pH = 7.4): 2.2825725
• Log P: 2.5213387
• Molar Refractivity: 85.556 cm^3
• Polarizability: 33.469765 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -2.89
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6