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

• ChemBase ID: 559340
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CC2=CCCCC2)C)ccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-25(15-13-20-11-12-22(28-2)23(16-20)29-3)21-10-7-14-26(18-21)24(27)17-19-8-5-4-6-9-19/h8,11-12,16,21H,4-7,9-10,13-15,17-18H2,1-3H3
• InChIKey: LLYQJPXQJBVJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3474785
• LogD (pH = 7.4): 1.9842691
• Log P: 3.4955888
• Molar Refractivity: 118.4109 cm^3
• Polarizability: 45.790188 Å^3
• Polar Surface Area: 42.01 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: 4.17
• LOG S: -3.5
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6