ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine

• ChemBase ID: 455729
• Molecular Formular: C26H37FN2O2
• Molecular Mass: 428.5825832
• Monoisotopic Mass: 428.28390665
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C26H37FN2O2/c1-4-28(17-22-10-11-26(31-3)24(15-22)20-30-2)18-23-8-6-13-29(19-23)14-12-21-7-5-9-25(27)16-21/h5,7,9-11,15-16,23H,4,6,8,12-14,17-20H2,1-3H3
• InChIKey: WELNWGIANNSANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine
• IUPAC Traditional name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57697105
• LogD (pH = 7.4): 1.9675404
• Log P: 4.674356
• Molar Refractivity: 127.1339 cm^3
• Polarizability: 48.96463 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.95
• LOG S: -3.99
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8