1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea

• ChemBase ID: 696128
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H23FN4O/c1-25(21(27)24-18-8-4-6-16(12-18)13-23)19-9-5-11-26(15-19)14-17-7-2-3-10-20(17)22/h2-4,6-8,10,12,19H,5,9,11,14-15H2,1H3,(H,24,27)
• InChIKey: IJJXUJKZPAAZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea
• Synonyms: N'-(3-cyanophenyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6118673
• LogD (pH = 7.4): 3.217815
• Log P: 3.532243
• Molar Refractivity: 105.172 cm^3
• Polarizability: 39.264263 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.92
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4