N-(2-chlorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 436873
• Molecular Formular: C20H25ClN4OS
• Molecular Mass: 404.9567
• Monoisotopic Mass: 404.14376012
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3c(Cl)cccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4OS/c1-27-20-22-12-16(13-23-20)14-25-10-8-15(9-11-25)6-7-19(26)24-18-5-3-2-4-17(18)21/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,26)
• InChIKey: VPHRXEAXQOCTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8567696
• LogD (pH = 7.4): 3.5634747
• Log P: 4.0427628
• Molar Refractivity: 114.61 cm^3
• Polarizability: 43.494198 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.88
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6