3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase ID: 470066
• Molecular Formular: C18H18F2N4O
• Molecular Mass: 344.3585264
• Monoisotopic Mass: 344.14486766
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCC1=CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NCC1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C18H18F2N4O/c19-15-3-2-14(10-16(15)20)18(25)23-11-13-4-8-24(9-5-13)12-17-21-6-1-7-22-17/h1-4,6-7,10H,5,8-9,11-12H2,(H,23,25)
• InChIKey: ZDMDRUKKOCNARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• Synonyms: 3,4-difluoro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3984888
• LogD (pH = 7.4): 1.845732
• Log P: 1.8558226
• Molar Refractivity: 92.1416 cm^3
• Polarizability: 33.787056 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5