1-benzyl-3-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea

• ChemBase ID: 691029
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)NCc1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-26(24(28)25-17-20-9-4-3-5-10-20)18-21-11-8-15-27(19-21)16-14-22-12-6-7-13-23(22)29-2/h3-7,9-10,12-13,21H,8,11,14-19H2,1-2H3,(H,25,28)
• InChIKey: VIKAETQAYAIWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea
• IUPAC Traditional name: 1-benzyl-3-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea
• Synonyms: N'-benzyl-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.256196
• LogD (pH = 7.4): 1.8842121
• Log P: 3.416094
• Molar Refractivity: 118.4464 cm^3
• Polarizability: 45.773006 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -4.47
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7