3-(2-methoxy-5-methylphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea

• ChemBase ID: 520370
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(CC(CNC(=O)Nc2c(ccc(c2)C)OC)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)21-9-5-6-15(12-21)11-19-18(22)20-16-10-14(3)7-8-17(16)23-4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H2,19,20,22)
• InChIKey: PWJBJFKIKBAICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-[(1-isopropylpiperidin-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
• Synonyms: N-[(1-isopropylpiperidin-3-yl)methyl]-N'-(2-methoxy-5-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60867447
• LogD (pH = 7.4): 0.7252794
• Log P: 2.7591834
• Molar Refractivity: 95.3365 cm^3
• Polarizability: 36.155052 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.24
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5