1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 710255
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(Cc2cc(c(cc2)OC)COCC)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c1-3-27-16-18-13-17(6-11-22(18)26-2)14-25-12-4-5-21(15-25)24-20-9-7-19(23)8-10-20/h6-11,13,21,24H,3-5,12,14-16H2,1-2H3
• InChIKey: BNIQKBYZYMVULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-[3-(ethoxymethyl)-4-methoxybenzyl]-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1170433
• LogD (pH = 7.4): 2.8860564
• Log P: 3.8723214
• Molar Refractivity: 109.09 cm^3
• Polarizability: 41.284023 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -4.64
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5