2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 849222
• Molecular Formular: C17H15Cl2F2N3O2
• Molecular Mass: 402.2227064
• Monoisotopic Mass: 401.05093854
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H15Cl2F2N3O2/c18-12-2-1-3-13(19)10(12)8-14-22-9-11(15(25)23-14)16(26)24-6-4-17(20,21)5-7-24/h1-3,9H,4-8H2,(H,22,23,25)
• InChIKey: JGILXGIBDAVCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-[(4,4-difluoropiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6010056
• LogD (pH = 7.4): 4.60086
• Log P: 4.601008
• Molar Refractivity: 94.447 cm^3
• Polarizability: 35.258965 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.91
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3