3-(3-cyanophenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 526989
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-24-11-7-19(8-12-24)25(15-16-5-9-22-10-6-16)20(26)23-18-4-2-3-17(13-18)14-21/h2-6,9-10,13,19H,7-8,11-12,15H2,1H3,(H,23,26)
• InChIKey: OAANBRYSMQBJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0082655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2076427
• LogD (pH = 7.4): 0.655443
• Log P: 1.7144657
• Molar Refractivity: 103.0195 cm^3
• Polarizability: 38.71175 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.37
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4