N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 637565
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(ncc(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H32N4O2S/c1-25(11-9-17-7-8-20(27-2)21(12-17)28-3)19-6-5-10-26(16-19)15-18-13-23-22(29-4)24-14-18/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3
• InChIKey: GMOFKHYKGKAIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.061734922
• LogD (pH = 7.4): 1.3350189
• Log P: 3.4801362
• Molar Refractivity: 121.4942 cm^3
• Polarizability: 46.906048 Å^3
• Polar Surface Area: 50.72 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: 3.37
• LOG S: -2.45
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6