N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 716376
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc(n2)C)C)ccc1OC
• InChI: InChI=1S/C23H33N3O2/c1-18-7-5-8-20(24-18)16-26-13-6-9-21(17-26)25(2)14-12-19-10-11-22(27-3)23(15-19)28-4/h5,7-8,10-11,15,21H,6,9,12-14,16-17H2,1-4H3
• InChIKey: SZZXTIMATUOOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42723674
• LogD (pH = 7.4): 0.9404027
• Log P: 3.091813
• Molar Refractivity: 114.0374 cm^3
• Polarizability: 44.65851 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -2.46
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6