1-benzyl-3-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea

• ChemBase ID: 532182
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C23H30FN3O/c1-26(23(28)25-16-20-6-3-2-4-7-20)17-21-8-5-14-27(18-21)15-13-19-9-11-22(24)12-10-19/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3,(H,25,28)
• InChIKey: FKHOIXDUCUTSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea
• IUPAC Traditional name: 1-benzyl-3-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-methylurea
• Synonyms: N'-benzyl-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51831776
• LogD (pH = 7.4): 2.1142857
• Log P: 3.7164674
• Molar Refractivity: 112.1996 cm^3
• Polarizability: 42.891037 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: 3.78
• LOG S: -4.79
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7