N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(piperidin-3-yl)benzamide

• ChemBase ID: 322378
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H23N3OS2/c1-23-12-17-21-16(11-24-17)10-20-18(22)14-5-2-4-13(8-14)15-6-3-7-19-9-15/h2,4-5,8,11,15,19H,3,6-7,9-10,12H2,1H3,(H,20,22)
• InChIKey: GJNWZMXOPORLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(piperidin-3-yl)benzamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7695875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78422487
• LogD (pH = 7.4): -0.041752428
• Log P: 2.431958
• Molar Refractivity: 101.5968 cm^3
• Polarizability: 39.03971 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.24
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6