1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 326366
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(N2CCC(NC(=O)Nc3cc4c(cc3)COC4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H21N5O2/c21-11-14-2-1-7-22-19(14)25-8-5-17(6-9-25)23-20(26)24-18-4-3-15-12-27-13-16(15)10-18/h1-4,7,10,17H,5-6,8-9,12-13H2,(H2,23,24,26)
• InChIKey: VIPIIGLVGOGEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8779702
• LogD (pH = 7.4): 1.8788863
• Log P: 1.8788984
• Molar Refractivity: 104.4439 cm^3
• Polarizability: 38.294846 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.68
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3