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

• ChemBase ID: 841063
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccnc1C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ccnc(n2)C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O2/c1-16-22-11-9-21(23-16)25-12-5-6-18(15-25)24(2)13-10-17-7-8-19(26-3)20(14-17)27-4/h7-9,11,14,18H,5-6,10,12-13,15H2,1-4H3
• InChIKey: JPIUAYISUNRGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.521507 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8003266
• LogD (pH = 7.4): 1.4105626
• Log P: 3.4281256
• Molar Refractivity: 109.6131 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -2.91