1-[(4-methylphenyl)methyl]-3-[1-(2-phenylethyl)piperidin-3-yl]urea

• ChemBase ID: 683209
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O/c1-18-9-11-20(12-10-18)16-23-22(26)24-21-8-5-14-25(17-21)15-13-19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3,(H2,23,24,26)
• InChIKey: XGMILALWDUPECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-3-[1-(2-phenylethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-3-[1-(2-phenylethyl)piperidin-3-yl]urea
• Synonyms: N-(4-methylbenzyl)-N'-[1-(2-phenylethyl)-3-piperidinyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9915205
• LogD (pH = 7.4): 2.7515352
• Log P: 3.818756
• Molar Refractivity: 107.1877 cm^3
• Polarizability: 41.34932 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.81
• LOG S: -5.02
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6