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

• ChemBase ID: 664827
• Molecular Formular: C24H39FN2O2
• Molecular Mass: 406.5770632
• Monoisotopic Mass: 406.29955672
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2CC(OCC2)(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCOC(C1)(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H39FN2O2/c1-24(2)16-21(10-14-29-24)18-27(13-15-28-3)17-20-8-11-26(12-9-20)19-22-6-4-5-7-23(22)25/h4-7,20-21H,8-19H2,1-3H3
• InChIKey: VJQZHEIIYVPINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• Synonyms: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5839012
• LogD (pH = 7.4): -0.35460818
• Log P: 3.6167145
• Molar Refractivity: 118.4802 cm^3
• Polarizability: 46.102333 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -2.53
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8