{1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine

• ChemBase ID: 707590
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN1CC(CN)CCC1
• Canonical SMILES: CCOc1cc(CN2CCCC(C2)CN)c(cc1OC)Cl
• InChI: InChI=1S/C16H25ClN2O2/c1-3-21-16-7-13(14(17)8-15(16)20-2)11-19-6-4-5-12(9-18)10-19/h7-8,12H,3-6,9-11,18H2,1-2H3
• InChIKey: BNQMDAAFGOACCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine
• IUPAC Traditional name: {1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine
• Synonyms: 1-[1-(2-chloro-5-ethoxy-4-methoxybenzyl)piperidin-3-yl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -2.85
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 87.1815 cm^3
• Polarizability: 34.281696 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0432055
• LogD (pH = 7.4): -0.40973443
• Log P: 2.273488