(2H-1,3-benzodioxol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase ID: 607864
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: c1(c2OCOc2ccc1)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1cccc2c1OCO2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-28-14-13-27(17-21-6-4-8-23-24(21)30-18-29-23)15-19-9-11-26(12-10-19)16-20-5-2-3-7-22(20)25/h2-8,19H,9-18H2,1H3
• InChIKey: VUKRSZQSAQLSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• Synonyms: (1,3-benzodioxol-4-ylmethyl){[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8307407
• LogD (pH = 7.4): 1.6651666
• Log P: 3.8454826
• Molar Refractivity: 116.5092 cm^3
• Polarizability: 45.303802 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.25
• LOG S: -2.08
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8