1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 839094
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(CC(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)nonc1C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Cc2nonc2C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O4/c1-15-18(23-29-22-15)13-21(26)25-10-5-6-17(14-25)24(2)11-9-16-7-8-19(27-3)20(12-16)28-4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
• InChIKey: OXEHDLNUYXSQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6086397
• LogD (pH = 7.4): 0.02815089
• Log P: 1.5394702
• Molar Refractivity: 111.0956 cm^3
• Polarizability: 42.20961 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.28
• LOG S: -1.51
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 6