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

• ChemBase ID: 419588
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cn(nc2C)CC)C)ccc1OC
• InChI: InChI=1S/C23H36N4O2/c1-6-27-16-20(18(2)24-27)15-26-12-7-8-21(17-26)25(3)13-11-19-9-10-22(28-4)23(14-19)29-5/h9-10,14,16,21H,6-8,11-13,15,17H2,1-5H3
• InChIKey: YYZIEBBJBGJZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5507024
• LogD (pH = 7.4): 0.8289764
• Log P: 3.0126817
• Molar Refractivity: 130.3685 cm^3
• Polarizability: 45.951668 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.48
• LOG S: -2.68
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6