N-cyclopropyl-4-methoxy-3-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 787317
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cnc(nc3)SC)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cnc(nc1)SC)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N4O3S/c1-28-19-6-3-16(21(27)25-17-4-5-17)11-20(19)29-18-7-9-26(10-8-18)14-15-12-23-22(30-2)24-13-15/h3,6,11-13,17-18H,4-5,7-10,14H2,1-2H3,(H,25,27)
• InChIKey: RSJLMCKYAYWIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9542103
• LogD (pH = 7.4): 2.2218564
• Log P: 2.3325562
• Molar Refractivity: 119.6036 cm^3
• Polarizability: 45.726692 Å^3
• Polar Surface Area: 76.58 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: 1.69
• LOG S: -4.67
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6