3-methyl-1-(2-methylphenyl)-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea

• ChemBase ID: 537814
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C(=O)(Nc1c(C)cccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)Nc1ccccc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-19-9-4-6-12-22(19)14-16-27-15-8-11-21(18-27)17-26(3)24(28)25-23-13-7-5-10-20(23)2/h4-7,9-10,12-13,21H,8,11,14-18H2,1-3H3,(H,25,28)
• InChIKey: XSGPVLBCHRIGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5559937
• LogD (pH = 7.4): 2.9599655
• Log P: 4.8937035
• Molar Refractivity: 119.0114 cm^3
• Polarizability: 44.951645 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.89
• LOG S: -5.67
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6