2-(methylsulfanyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase ID: 509582
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4OS/c1-23-15-8-3-2-7-14(15)16(22)20-13-6-4-11-21(12-13)17-18-9-5-10-19-17/h2-3,5,7-10,13H,4,6,11-12H2,1H3,(H,20,22)
• InChIKey: VFBYAJAZASRKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• Synonyms: 2-(methylthio)-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.804213
• LogD (pH = 7.4): 2.806357
• Log P: 2.8063843
• Molar Refractivity: 95.1311 cm^3
• Polarizability: 35.472885 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -4.96
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3