N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase ID: 653054
• Molecular Formular: C23H31FN2O2
• Molecular Mass: 386.5028432
• Monoisotopic Mass: 386.23695646
• SMILES: N1(Cc2c(F)cccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccccc2F)C)ccc1OC
• InChI: InChI=1S/C23H31FN2O2/c1-25(14-12-18-10-11-22(27-2)23(15-18)28-3)20-8-6-13-26(17-20)16-19-7-4-5-9-21(19)24/h4-5,7,9-11,15,20H,6,8,12-14,16-17H2,1-3H3
• InChIKey: NLHPMQBVELRGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.737592
• LogD (pH = 7.4): 2.0737631
• Log P: 4.2393456
• Molar Refractivity: 112.3414 cm^3
• Polarizability: 43.42601 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.76
• LOG S: -2.96
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6