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

• ChemBase ID: 657020
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc(OC)ccc3)CC2)cn1)SC
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4O2S/c1-27-19-5-3-4-18(12-19)24-20(26)7-6-16-8-10-25(11-9-16)15-17-13-22-21(28-2)23-14-17/h3-5,12-14,16H,6-11,15H2,1-2H3,(H,24,26)
• InChIKey: CVMSQNMUUULUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0950536
• LogD (pH = 7.4): 2.8017604
• Log P: 3.2810469
• Molar Refractivity: 116.2684 cm^3
• Polarizability: 44.133137 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.49
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6