1-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 767143
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(Nc1cc(C(=O)N2CCCCC2)ccc1)N(C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(N(C/C=C/c1ccccc1)C)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H27N3O2/c1-25(15-9-12-19-10-4-2-5-11-19)23(28)24-21-14-8-13-20(18-21)22(27)26-16-6-3-7-17-26/h2,4-5,8-14,18H,3,6-7,15-17H2,1H3,(H,24,28)/b12-9+
• InChIKey: PPEMLBFMRULPAN-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.80751
• LogD (pH = 7.4): 3.8075092
• Log P: 3.8075101
• Molar Refractivity: 115.3361 cm^3
• Polarizability: 42.606846 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.45
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5