1-[(3-chloro-4-ethoxyphenyl)methyl]-3-(methoxymethyl)piperidine

• ChemBase ID: 345765
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: N1(Cc2cc(c(cc2)OCC)Cl)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(c(c1)Cl)OCC
• InChI: InChI=1S/C16H24ClNO2/c1-3-20-16-7-6-13(9-15(16)17)10-18-8-4-5-14(11-18)12-19-2/h6-7,9,14H,3-5,8,10-12H2,1-2H3
• InChIKey: WHDFEKRYJMVYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-(methoxymethyl)piperidine
• Synonyms: 1-(3-chloro-4-ethoxybenzyl)-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5821393
• LogD (pH = 7.4): 2.3557415
• Log P: 3.1811676
• Molar Refractivity: 83.812 cm^3
• Polarizability: 32.787766 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.07
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6