N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase ID: 313335
• Molecular Formular: C24H31FN4O2
• Molecular Mass: 426.5269432
• Monoisotopic Mass: 426.24310447
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nc3c([nH]2)cc(cc3)F)C)ccc1OC
• InChI: InChI=1S/C24H31FN4O2/c1-28(12-10-17-6-9-22(30-2)23(13-17)31-3)19-5-4-11-29(15-19)16-24-26-20-8-7-18(25)14-21(20)27-24/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,26,27)
• InChIKey: WWUCODVWONVCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.093147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04258465
• LogD (pH = 7.4): 1.4535675
• Log P: 3.4342966
• Molar Refractivity: 120.5789 cm^3
• Polarizability: 47.744236 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -3.37
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 6