3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

• ChemBase ID: 531913
• Molecular Formular: C17H20ClN5O
• Molecular Mass: 345.8266
• Monoisotopic Mass: 345.13563797
• SMILES: C(=O)(Nc1c(nccc1)Cl)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1Cl)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H20ClN5O/c18-16-15(5-3-9-20-16)22-17(24)21-13-6-10-23(11-7-13)12-14-4-1-2-8-19-14/h1-5,8-9,13H,6-7,10-12H2,(H2,21,22,24)
• InChIKey: FRBCSVJQFHCHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• Synonyms: N-(2-chloropyridin-3-yl)-N'-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.360952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3434067
• LogD (pH = 7.4): 1.12403
• Log P: 1.3227148
• Molar Refractivity: 95.5882 cm^3
• Polarizability: 36.099968 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -1.5
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4