N-(2,4-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 357203
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H32N4O3/c1-4-26-14-11-23-21(26)16-25-12-9-17(10-13-25)5-8-22(27)24-19-7-6-18(28-2)15-20(19)29-3/h6-7,11,14-15,17H,4-5,8-10,12-13,16H2,1-3H3,(H,24,27)
• InChIKey: RZRSCBFAAYGXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25168315
• LogD (pH = 7.4): 1.8405862
• Log P: 2.2750633
• Molar Refractivity: 115.2895 cm^3
• Polarizability: 43.943607 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -4.07
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6