1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 684131
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: c1(c(cc2c(c1)OCO2)OC)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc2OCOc2cc1CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c1-25-19-10-21-20(26-14-27-21)9-16(19)11-23-17-6-4-8-24(13-17)12-15-5-2-3-7-18(15)22/h2-3,5,7,9-10,17,23H,4,6,8,11-14H2,1H3
• InChIKey: BEUAXANHTBBCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14051968
• LogD (pH = 7.4): 1.9833994
• Log P: 3.348541
• Molar Refractivity: 101.5954 cm^3
• Polarizability: 39.768124 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -2.26
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5