({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(2-methylpropyl)amine

• ChemBase ID: 535932
• Molecular Formular: C20H33FN2O
• Molecular Mass: 336.4872232
• Monoisotopic Mass: 336.25769191
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1F)CC(C)C
• InChI: InChI=1S/C20H33FN2O/c1-17(2)14-23(12-13-24-3)15-18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)21/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: YVXYOQIZPGPKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(2-methylpropyl)amine
• IUPAC Traditional name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(2-methylpropyl)amine
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-methyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4561372
• LogD (pH = 7.4): -0.16763404
• Log P: 3.742079
• Molar Refractivity: 99.8739 cm^3
• Polarizability: 38.775204 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.29
• LOG S: -1.88
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7