1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 517730
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-4-3-7-22(29)23(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
• InChIKey: TXSIVWHNMPTYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1635566
• LogD (pH = 7.4): 3.7918453
• Log P: 3.8083878
• Molar Refractivity: 129.1008 cm^3
• Polarizability: 49.203144 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.0
• LOG S: -4.76
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7