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

• ChemBase ID: 629223
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)NCc1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-20-9-6-7-13-23(20)14-16-27-15-8-12-22(19-27)18-26(2)24(28)25-17-21-10-4-3-5-11-21/h3-7,9-11,13,22H,8,12,14-19H2,1-2H3,(H,25,28)
• InChIKey: BTPAKMJBYHTFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74947673
• LogD (pH = 7.4): 2.1534483
• Log P: 4.087187
• Molar Refractivity: 117.0244 cm^3
• Polarizability: 45.04048 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -4.81
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7