3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea

• ChemBase ID: 319162
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)NCC1CCN(CC1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-19-8-6-12(7-9-19)11-17-16(20)18-14-5-4-13(21-2)10-15(14)22-3/h4-5,10,12H,6-9,11H2,1-3H3,(H2,17,18,20)
• InChIKey: JWQYBVUJYNUQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-[(1-methylpiperidin-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9798422
• LogD (pH = 7.4): -0.44182616
• Log P: 1.273151
• Molar Refractivity: 87.6899 cm^3
• Polarizability: 33.233124 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.64
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5