1-(3-cyanophenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase ID: 685176
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)Nc1cc(C#N)ccc1
• Canonical SMILES: COCCCN(C(=O)Nc1cccc(c1)C#N)C1CCN(CC1)C
• InChI: InChI=1S/C18H26N4O2/c1-21-10-7-17(8-11-21)22(9-4-12-24-2)18(23)20-16-6-3-5-15(13-16)14-19/h3,5-6,13,17H,4,7-12H2,1-2H3,(H,20,23)
• InChIKey: RTSFIWSVKDPZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• Synonyms: N'-(3-cyanophenyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0371685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6003096
• LogD (pH = 7.4): 0.16067287
• Log P: 1.2206494
• Molar Refractivity: 96.4727 cm^3
• Polarizability: 36.23801 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.51
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 6