4-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase ID: 513107
• Molecular Formular: C23H30F2N4OS
• Molecular Mass: 448.5723064
• Monoisotopic Mass: 448.21083904
• SMILES: n1c(nccc1C1CN(Cc2ccc(OC(F)F)cc2)CCC1)SCCN1CCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)F
• InChI: InChI=1S/C23H30F2N4OS/c24-22(25)30-20-7-5-18(6-8-20)16-29-13-3-4-19(17-29)21-9-10-26-23(27-21)31-15-14-28-11-1-2-12-28/h5-10,19,22H,1-4,11-17H2
• InChIKey: WWQACGJAYFQNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• Synonyms: 4-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.56658053
• LogD (pH = 7.4): 2.965263
• Log P: 4.7889585
• Molar Refractivity: 122.439 cm^3
• Polarizability: 46.737305 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.46
• LOG S: -4.71
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8