1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 478553
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-25(17-14-22(27)19-10-4-2-5-11-19)23(28)24-21-13-7-6-12-20(21)18-26-15-8-3-9-16-26/h2,4-7,10-13,22,27H,3,8-9,14-18H2,1H3,(H,24,28)
• InChIKey: JFGSSXCMYHOTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-(3-hydroxy-3-phenylpropyl)-N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47294486
• LogD (pH = 7.4): 2.237187
• Log P: 3.2706237
• Molar Refractivity: 115.5163 cm^3
• Polarizability: 43.92973 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.41
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7