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

• ChemBase ID: 624069
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC2)cn1)SC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H30N4O3S/c1-28-18-5-6-19(20(12-18)29-2)25-21(27)7-4-16-8-10-26(11-9-16)15-17-13-23-22(30-3)24-14-17/h5-6,12-14,16H,4,7-11,15H2,1-3H3,(H,25,27)
• InChIKey: LACXRFQLSQAZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809388
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93738234
• LogD (pH = 7.4): 2.6440878
• Log P: 3.1233757
• Molar Refractivity: 122.7316 cm^3
• Polarizability: 46.6556 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -4.33
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6