3-(4-cyano-2-ethylphenyl)-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 767996
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)N[C@H]1CNCCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C15H20N4O/c1-2-12-8-11(9-16)5-6-14(12)19-15(20)18-13-4-3-7-17-10-13/h5-6,8,13,17H,2-4,7,10H2,1H3,(H2,18,19,20)/t13-/m1/s1
• InChIKey: YYQWZRZPIABAMM-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyano-2-ethylphenyl)-1-[(3R)-piperidin-3-yl]urea
• IUPAC Traditional name: 3-(4-cyano-2-ethylphenyl)-1-[(3R)-piperidin-3-yl]urea
• Synonyms: N-(4-cyano-2-ethylphenyl)-N'-[(3R)-piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357343
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1591284
• LogD (pH = 7.4): -0.07773714
• Log P: 2.016334
• Molar Refractivity: 79.7938 cm^3
• Polarizability: 29.94125 Å^3
• Polar Surface Area: 76.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.28
• LOG S: -3.4
• Polar Surface Area: 76.95 Å^2
• Rotatable Bonds: 3