1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea

• ChemBase ID: 783816
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: C(=O)(NCC1CN(Cc2cc(C#N)ccc2)CCC1)NCC
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H24N4O/c1-2-19-17(22)20-11-16-7-4-8-21(13-16)12-15-6-3-5-14(9-15)10-18/h3,5-6,9,16H,2,4,7-8,11-13H2,1H3,(H2,19,20,22)
• InChIKey: HAGFQLJDHNGTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea
• IUPAC Traditional name: 1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea
• Synonyms: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1644869
• LogD (pH = 7.4): 0.60747176
• Log P: 1.5498592
• Molar Refractivity: 88.1891 cm^3
• Polarizability: 33.711514 Å^3
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.69
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 5