3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 840445
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-3-27-20-7-5-4-6-19(20)23-21(26)25(16-17-8-12-22-13-9-17)18-10-14-24(2)15-11-18/h4-9,12-13,18H,3,10-11,14-16H2,1-2H3,(H,23,26)
• InChIKey: XYBUPWVMBLVRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(2-ethoxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8645999
• LogD (pH = 7.4): 0.9984726
• Log P: 2.0575063
• Molar Refractivity: 108.5097 cm^3
• Polarizability: 41.242393 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.52
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6