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

• ChemBase ID: 508442
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CC(C)C)C)ccc1OC
• InChI: InChI=1S/C20H34N2O2/c1-16(2)14-22-11-6-7-18(15-22)21(3)12-10-17-8-9-19(23-4)20(13-17)24-5/h8-9,13,16,18H,6-7,10-12,14-15H2,1-5H3
• InChIKey: QFFLUGVGLYTFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylpropyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylpropyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isobutyl-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55822426
• LogD (pH = 7.4): 0.85468274
• Log P: 3.6164734
• Molar Refractivity: 101.2566 cm^3
• Polarizability: 39.727077 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: 4.21
• LOG S: -1.77
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5